CID 9547283

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

Structural Information

Molecular Formula
C24H38O3
SMILES
C[C@H](CCCO)[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/C24H38O3/c1-16(6-5-13-25)21-10-11-22-18(7-4-12-24(21,22)3)8-9-19-14-20(26)15-23(27)17(19)2/h8-9,16,20-23,25-27H,2,4-7,10-15H2,1,3H3/b18-8+,19-9-/t16-,20-,21-,22+,23+,24-/m1/s1
InChIKey
GAFYEUBDVXSMDD-UUSULHAXSA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-5-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

374.2821 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.28938 198.0
[M+Na]+ 397.27132 199.2
[M-H]- 373.27482 198.9
[M+NH4]+ 392.31592 212.8
[M+K]+ 413.24526 191.9
[M+H-H2O]+ 357.27936 192.7
[M+HCOO]- 419.28030 204.6
[M+CH3COO]- 433.29595 214.0
[M+Na-2H]- 395.25677 190.0
[M]+ 374.28155 188.1
[M]- 374.28265 188.1
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.