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
trans-(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]+ 375.289376 198.0
[M+Na]+ 397.271318 199.2
[M-H]- 373.274824 198.9
[M+NH4]+ 392.315923 212.8
[M+K]+ 413.245258 191.9
[M+H-H2O]+ 357.279360 192.7
[M+HCOO]- 419.280301 204.6
[M+CH3COO]- 433.295951 214.0
[M+Na-2H]- 395.256766 190.0
[M]+ 374.28155142 188.1
[M]- 374.28264858 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.