CID 9547436

(5z,7e)-(1s,3r)-22-ethyl-9,10-seco-5,7,10(19)-cholatriene-1,3,22-triol

Structural Information

Molecular Formula
C26H42O3
SMILES
CCC(CC)([C@@H](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)O
InChI
InChI=1S/C26H42O3/c1-6-26(29,7-2)18(4)22-12-13-23-19(9-8-14-25(22,23)5)10-11-20-15-21(27)16-24(28)17(20)3/h10-11,18,21-24,27-29H,3,6-9,12-16H2,1-2,4-5H3/b19-10+,20-11-/t18-,21+,22+,23-,24-,25+/m0/s1
InChIKey
FRMUDWLFLJYYHY-MCXHBHPASA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-3-ethyl-3-hydroxypentan-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

402.3134 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.32068 205.2
[M+Na]+ 425.30262 205.9
[M-H]- 401.30612 206.0
[M+NH4]+ 420.34722 219.0
[M+K]+ 441.27656 198.9
[M+H-H2O]+ 385.31066 200.6
[M+HCOO]- 447.31160 209.6
[M+CH3COO]- 461.32725 220.4
[M+Na-2H]- 423.28807 197.7
[M]+ 402.31285 195.7
[M]- 402.31395 195.7
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.