CID 171116474

3b,24r-dihydroxy-7-oxo-cholest-5-en-(25r)26-oyl-coa

Structural Information

Molecular Formula
C48H76N7O20P3S
SMILES
C[C@H](CC[C@H]([C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](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)O)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5C(=O)C=C7[C@@]6(CC[C@@H](C7)O)C)C
InChI
InChI=1S/C48H76N7O20P3S/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/h20,23-26,28-32,34,36,38-40,44,56-57,60-61H,7-19,21-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/t25-,26-,28+,29-,30+,31+,32-,34-,36+,38-,39-,40+,44-,47+,48-/m1/s1
InChIKey
IOJCGAHKKYXFSF-MZZWFDFYSA-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] (2R,3R,6R)-3-hydroxy-6-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1195.4078 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1196.4151 320.3
[M+Na]+ 1218.3970 324.9
[M-H]- 1194.4005 323.3
[M+NH4]+ 1213.4416 322.0
[M+K]+ 1234.3710 320.1
[M+H-H2O]+ 1178.4051 303.3
[M+HCOO]- 1240.4060 321.7
[M+CH3COO]- 1254.4217 323.3
[M+Na-2H]- 1216.3825 328.1
[M]+ 1195.4073 326.7
[M]- 1195.4083 326.7
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.