CID 9547323

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

Structural Information

Molecular Formula
C26H43O3P
SMILES
C[C@H](CCCP(=O)(C)C)[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/C26H43O3P/c1-18(8-7-15-30(4,5)29)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
HRIMPHJRXVWNHT-KPJOBTTESA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-5-dimethylphosphorylpentan-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

434.29498 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.30226 212.7
[M+Na]+ 457.28420 213.2
[M-H]- 433.28770 213.4
[M+NH4]+ 452.32880 226.3
[M+K]+ 473.25814 206.6
[M+H-H2O]+ 417.29224 205.3
[M+HCOO]- 479.29318 223.7
[M+CH3COO]- 493.30883 228.6
[M+Na-2H]- 455.26965 202.2
[M]+ 434.29443 205.2
[M]- 434.29553 205.2
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.