CID 440676

3a,7a-dihydroxy-5b-24-oxocholestanoyl-coenzyme a

Structural Information

Molecular Formula
C48H78N7O20P3S
SMILES
CC(CCC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)C4CCC5[C@@]4(CCC6C5[C@@H](C[C@H]7[C@@]6(CC[C@H](C7)O)C)O)C
InChI
InChI=1S/C48H78N7O20P3S/c1-25(29-8-9-30-36-31(12-15-48(29,30)6)47(5)14-11-28(56)19-27(47)20-33(36)58)7-10-32(57)26(2)45(63)79-18-17-50-35(59)13-16-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-34-39(74-76(64,65)66)38(60)44(73-34)55-24-54-37-41(49)52-23-53-42(37)55/h23-31,33-34,36,38-40,44,56,58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/t25?,26?,27-,28+,29?,30?,31?,33+,34+,36?,38+,39+,40?,44+,47-,48+/m0/s1
InChIKey
QWTJBRPOHKIMDT-XWFLEUKDSA-N
Compound name
S-[2-[3-[[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] 6-[(3R,5S,7R,10S,13R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-oxoheptanethioate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1
Patents

1197.4235 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1198.4308 320.9
[M+Na]+ 1220.4127 328.3
[M+NH4]+ 1215.4573 325.9
[M+K]+ 1236.3867 324.9
[M-H]- 1196.4162 321.5
[M+Na-2H]- 1218.3982 326.9
[M]+ 1197.4230 325.1
[M]- 1197.4240 325.1
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.