CID 16133945

562105-16-2

Structural Information

Molecular Formula
C97H108Cl2N12O23
SMILES
CCCCOC1=CC=C(C=C1)CN[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)[C@H]([C@H]7C(=O)N[C@@H](C8=C(C(=CC(=C8)O)O)C9=C(C=CC(=C9)[C@H](C(=O)N7)NC(=O)[C@@H]5NC(=O)[C@@H]1C2=C(C(=CC(=C2)OC2=C(C=CC(=C2)[C@H](C(=O)N[C@H](CC2=CC=C(O4)C=C2)C(=O)N1)N(C)CC1=CC=C(C=C1)OCCCC)O)O)Cl)O)C(=O)NCCCN(C)C)O)Cl)C(=O)NCCCN(C)C)O)O
InChI
InChI=1S/C97H108Cl2N12O23/c1-8-10-36-128-58-23-16-51(17-24-58)48-102-82-85(118)86(119)88(96(127)101-33-13-35-110(5)6)134-97(82)133-87-73-42-56-43-74(87)132-71-31-22-55(40-65(71)98)84(117)81-94(125)107-79(90(121)100-32-12-34-109(3)4)63-44-57(112)45-69(115)75(63)62-39-53(20-29-67(62)113)77(91(122)108-81)104-92(123)78(56)105-93(124)80-64-46-61(47-70(116)76(64)99)131-72-41-54(21-30-68(72)114)83(111(7)49-52-18-25-59(26-19-52)129-37-11-9-2)95(126)103-66(89(120)106-80)38-50-14-27-60(130-73)28-15-50/h14-31,39-47,66,77-86,88,97,102,112-119H,8-13,32-38,48-49H2,1-7H3,(H,100,121)(H,101,127)(H,103,126)(H,104,123)(H,105,124)(H,106,120)(H,107,125)(H,108,122)/t66-,77-,78-,79+,80+,81+,82-,83-,84-,85-,86+,88+,97-/m1/s1
InChIKey
UZBILFDARIZKEX-CAWYPROLSA-N
Compound name
(1S,2R,19R,22R,34S,37R,40R,52S)-64-[(2S,3R,4R,5S,6S)-3-[(4-butoxyphenyl)methylamino]-6-[3-(dimethylamino)propylcarbamoyl]-4,5-dihydroxyoxan-2-yl]oxy-22-[(4-butoxyphenyl)methyl-methylamino]-5,32-dichloro-N-[3-(dimethylamino)propyl]-2,26,31,44,47,49-hexahydroxy-21,35,38,54,56,59-hexaoxo-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14(63),15,17(62),23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,65-henicosaene-52-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1878.7028 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1879.7101 306.6
[M+Na]+ 1901.6920 320.2
[M-H]- 1877.6955 307.8
[M+NH4]+ 1896.7366 310.6
[M+K]+ 1917.6660 303.3
[M+H-H2O]+ 1861.7001 298.9
[M+HCOO]- 1923.7010 310.6
[M+CH3COO]- 1937.7167 311.1
[M+Na-2H]- 1899.6775 318.3
[M]+ 1878.7023 321.4
[M]- 1878.7033 321.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.