CID 138394207

(2s,3s,4r,5r,6s)-6-[[(1r,17r,18s,21s,33r,36r,39s,51r)-14,41-dichloro-21-[3-(dimethylamino)propylcarbamoyl]-17,24,29,42,47-pentahydroxy-51-(methylamino)-19,35,38,52,54,58-hexaoxo-26-[(2r,3s,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,12,45-trioxa-20,34,37,53,55,59-hexazaundecacyclo[37.14.2.22,5.213,16.218,33.17,11.128,32.140,44.146,50.09,36.022,27]pentahexaconta-2(65),3,5(64),7(63),8,10,13,15,22(27),23,25,28,30,32(60),40,42,44(57),46,48,50(56),61-henicosaen-63-yl]oxy]-3,4-dihydroxy-5-(10-methylundecanoylamino)oxane-2-carboxylic acid

Structural Information

Molecular Formula
C87H98Cl2N10O28
SMILES
CC(C)CCCCCCCCC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC2=C3C=C4C=C2OC5=C(C=C(C=C5)[C@H]([C@H]6C(=O)N[C@@H](C7=C(C(=CC(=C7)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C9=C(C=CC(=C9)[C@H](C(=O)N6)NC(=O)[C@@H]4NC(=O)[C@@H]1C2=C(C(=CC(=C2)OC2=C(C=CC(=C2)[C@H](C(=O)N[C@H](C2=CC=C(O3)C=C2)C(=O)N1)NC)O)O)Cl)O)C(=O)NCCCN(C)C)O)Cl)C(=O)O)O)O
InChI
InChI=1S/C87H98Cl2N10O28/c1-37(2)13-10-8-6-7-9-11-14-59(105)92-69-72(108)74(110)77(85(119)120)127-86(69)126-76-56-30-42-31-57(76)123-53-24-19-41(28-49(53)88)70(106)68-84(118)96-66(78(112)91-25-12-26-99(4)5)47-32-43(101)33-55(124-87-75(111)73(109)71(107)58(36-100)125-87)60(47)46-27-39(17-22-50(46)102)64(81(115)98-68)94-82(116)65(42)95-83(117)67-48-34-45(35-52(104)61(48)89)122-54-29-40(18-23-51(54)103)62(90-3)79(113)93-63(80(114)97-67)38-15-20-44(121-56)21-16-38/h15-24,27-35,37,58,62-75,77,86-87,90,100-104,106-111H,6-14,25-26,36H2,1-5H3,(H,91,112)(H,92,105)(H,93,113)(H,94,116)(H,95,117)(H,96,118)(H,97,114)(H,98,115)(H,119,120)/t58-,62-,63-,64-,65-,66+,67+,68+,69-,70-,71-,72-,73+,74+,75+,77+,86-,87+/m1/s1
InChIKey
UWBOWHZDAGJFKZ-GSMHSJTGSA-N
Compound name
(2S,3S,4R,5R,6S)-6-[[(1R,17R,18S,21S,33R,36R,39S,51R)-14,41-dichloro-21-[3-(dimethylamino)propylcarbamoyl]-17,24,29,42,47-pentahydroxy-51-(methylamino)-19,35,38,52,54,58-hexaoxo-26-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,12,45-trioxa-20,34,37,53,55,59-hexazaundecacyclo[37.14.2.22,5.213,16.218,33.17,11.128,32.140,44.146,50.09,36.022,27]pentahexaconta-2(65),3,5(64),7(63),8,10,13,15,22(27),23,25,28,30,32(60),40,42,44(57),46,48,50(56),61-henicosaen-63-yl]oxy]-3,4-dihydroxy-5-(10-methylundecanoylamino)oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1800.5929 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1801.6002 306.0
[M+Na]+ 1823.5821 320.4
[M-H]- 1799.5856 307.2
[M+NH4]+ 1818.6267 310.1
[M+K]+ 1839.5561 302.7
[M+H-H2O]+ 1783.5902 300.0
[M+HCOO]- 1845.5911 310.1
[M+CH3COO]- 1859.6068 310.8
[M+Na-2H]- 1821.5676 317.4
[M]+ 1800.5924 317.9
[M]- 1800.5934 317.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.