CID 171119009

3beta,5alpha,6beta,trihydroxycholestan-24-oyl coa

Structural Information

Molecular Formula
C45H74N7O20P3S
SMILES
C[C@H](CCC(=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)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5C[C@H]([C@@]7([C@@]6(CC[C@@H](C7)O)C)O)O)C
InChI
InChI=1S/C45H74N7O20P3S/c1-24(27-7-8-28-26-18-31(54)45(60)19-25(53)10-14-44(45,5)29(26)11-13-43(27,28)4)6-9-33(56)76-17-16-47-32(55)12-15-48-40(59)37(58)42(2,3)21-69-75(66,67)72-74(64,65)68-20-30-36(71-73(61,62)63)35(57)41(70-30)52-23-51-34-38(46)49-22-50-39(34)52/h22-31,35-37,41,53-54,57-58,60H,6-21H2,1-5H3,(H,47,55)(H,48,59)(H,64,65)(H,66,67)(H2,46,49,50)(H2,61,62,63)/t24-,25+,26+,27-,28+,29+,30-,31-,35-,36-,37+,41-,43-,44-,45+/m1/s1
InChIKey
WRWBXZATSFAUGF-UJKOPXFNSA-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] (4R)-4-[(3S,5R,6R,8S,9S,10R,13R,14S,17R)-3,5,6-trihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1157.3922 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1158.3995 314.3
[M+Na]+ 1180.3814 319.0
[M-H]- 1156.3849 315.4
[M+NH4]+ 1175.4260 315.4
[M+K]+ 1196.3554 314.5
[M+H-H2O]+ 1140.3895 298.1
[M+HCOO]- 1202.3904 315.3
[M+CH3COO]- 1216.4061 317.0
[M+Na-2H]- 1178.3669 320.0
[M]+ 1157.3917 315.6
[M]- 1157.3927 315.7
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.