CID 6481097

[(2r,4s,5r,6s)-4-amino-5-hydroxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy-(2-amino-2-oxo-ethyl)-chloro-[(3r,4s,5s,6r)-3-[(2s,4s,5r,6s)-4-(decylamino)-5-hydroxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydroxy-[[(2r)-4-methyl-2-(methylamino)pentanoyl]amino]-pentaoxo-[?]carboxylic acid

Structural Information

Molecular Formula
C83H109ClN10O26
SMILES
CCCCCCCCCCN[C@]1(C[C@@H](O[C@H]([C@@H]1O)C)O[C@@H]2[C@H]([C@@H]([C@H](OC2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)[C@H]([C@H](C(=O)N[C@H](C(=O)N[C@H]5C(=O)N[C@@H]7C8=CC(=C(C=C8)O)C9=C(C=C(C=C9O)O)[C@H](NC(=O)[C@H]([C@@H](C1=CC=C(O4)C=C1)O[C@H]1C[C@]([C@H]([C@@H](O1)C)O)(C)N)NC7=O)C(=O)O)CC(=O)N)NC(=O)[C@@H](CC(C)C)NC)O)Cl)CO)O)O)C
InChI
InChI=1S/C83H109ClN10O26/c1-9-10-11-12-13-14-15-16-25-88-83(7)35-59(114-39(5)73(83)104)119-71-68(102)67(101)56(36-95)117-81(71)120-70-54-29-43-30-55(70)116-53-24-20-42(28-48(53)84)66(100)64(93-74(105)49(87-8)26-37(2)3)78(109)89-50(33-57(85)99)75(106)90-62(43)77(108)91-61-41-19-23-51(97)46(27-41)60-47(31-44(96)32-52(60)98)63(80(111)112)92-79(110)65(94-76(61)107)69(40-17-21-45(115-54)22-18-40)118-58-34-82(6,86)72(103)38(4)113-58/h17-24,27-32,37-39,49-50,56,58-59,61-69,71-73,81,87-88,95-98,100-104H,9-16,25-26,33-36,86H2,1-8H3,(H2,85,99)(H,89,109)(H,90,106)(H,91,108)(H,92,110)(H,93,105)(H,94,107)(H,111,112)/t38-,39-,49+,50-,56+,58-,59-,61+,62+,63-,64+,65-,66+,67+,68-,69+,71+,72-,73-,81?,82-,83-/m0/s1
InChIKey
NIBTWKHNEOADFU-LVTAJIACSA-N
Compound name
(1S,2R,18R,19R,22S,25R,28R,40S)-2-[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-15-chloro-48-[(3R,4S,5S,6R)-3-[(2S,4S,5R,6S)-4-(decylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,32,35,37-tetrahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3(50),4,6(49),8(48),9,11,14,16,29(45),30,32,34(39),35,37,46-pentadecaene-40-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1696.7203 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1697.7276 317.2
[M+Na]+ 1719.7095 329.1
[M-H]- 1695.7130 316.3
[M+NH4]+ 1714.7541 319.9
[M+K]+ 1735.6835 311.0
[M+H-H2O]+ 1679.7176 308.7
[M+HCOO]- 1741.7185 319.7
[M+CH3COO]- 1755.7342 320.2
[M+Na-2H]- 1717.6950 330.4
[M]+ 1696.7198 327.2
[M]- 1696.7208 327.2
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.