CID 90659782

3-hydroxy-9-oxo-9,10-seco-23,24-bisnorchola-1,3,5(10)-trien-22-oyl-coa(4-)

Structural Information

Molecular Formula
C43H64N7O19P3S
SMILES
CC1=C(C=C(C=C1)O)CC[C@H]2[C@@H]3CC[C@@H]([C@]3(CCC2=O)C)[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)OP(=O)(O)O)O
InChI
InChI=1S/C43H64N7O19P3S/c1-23-6-8-26(51)18-25(23)7-9-27-29-11-10-28(43(29,5)14-12-30(27)52)24(2)41(57)73-17-16-45-32(53)13-15-46-39(56)36(55)42(3,4)20-66-72(63,64)69-71(61,62)65-19-31-35(68-70(58,59)60)34(54)40(67-31)50-22-49-33-37(44)47-21-48-38(33)50/h6,8,18,21-22,24,27-29,31,34-36,40,51,54-55H,7,9-17,19-20H2,1-5H3,(H,45,53)(H,46,56)(H,61,62)(H,63,64)(H2,44,47,48)(H2,58,59,60)/t24-,27-,28+,29-,31+,34+,35+,36-,40+,43+/m0/s1
InChIKey
PBSYGNWZDBQCKM-MMYXXXJSSA-N
Compound name
S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (2S)-2-[(1R,3aS,4S,7aS)-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-inden-1-yl]propanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1107.3191 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1108.3264 302.0
[M+Na]+ 1130.3083 308.8
[M-H]- 1106.3118 305.2
[M+NH4]+ 1125.3529 304.5
[M+K]+ 1146.2823 303.1
[M+H-H2O]+ 1090.3164 284.9
[M+HCOO]- 1152.3173 304.6
[M+CH3COO]- 1166.3330 306.6
[M+Na-2H]- 1128.2938 308.0
[M]+ 1107.3186 310.1
[M]- 1107.3196 310.1
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.