CID 9547325

(5z,7e)-(1s,3r)-24-(dimethoxyphosphoryl)-9,10-seco-5,7,10(19)-cholatriene-1,3-diol

Structural Information

Molecular Formula
C26H43O5P
SMILES
C[C@H](CCCP(=O)(OC)OC)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C
InChI
InChI=1S/C26H43O5P/c1-18(8-7-15-32(29,30-4)31-5)23-12-13-24-20(9-6-14-26(23,24)3)10-11-21-16-22(27)17-25(28)19(21)2/h10-11,18,22-25,27-28H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,26-/m1/s1
InChIKey
RWBIHPUGBYXCAN-KPJOBTTESA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-5-dimethoxyphosphorylpentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

466.28482 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.29210 217.2
[M+Na]+ 489.27404 217.3
[M-H]- 465.27754 217.8
[M+NH4]+ 484.31864 229.3
[M+K]+ 505.24798 212.2
[M+H-H2O]+ 449.28208 209.7
[M+HCOO]- 511.28302 228.6
[M+CH3COO]- 525.29867 233.1
[M+Na-2H]- 487.25949 207.8
[M]+ 466.28427 212.8
[M]- 466.28537 212.8
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.