CID 9547513

(5z,7e)-(1s,3r,11s)-11-vinyl-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol

Structural Information

Molecular Formula
C29H46O3
SMILES
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(C[C@H](C/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C=C)C
InChI
InChI=1S/C29H46O3/c1-7-21-15-23(11-10-22-16-24(30)17-27(31)20(22)3)26-13-12-25(29(26,6)18-21)19(2)9-8-14-28(4,5)32/h7,10-11,19,21,24-27,30-32H,1,3,8-9,12-18H2,2,4-6H3/b22-10-,23-11+/t19-,21+,24-,25-,26+,27+,29-/m1/s1
InChIKey
BQXISMVARCQSMW-AOFGDPGASA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,6S,7aR)-6-ethenyl-1-[(2R)-6-hydroxy-6-methylheptan-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

442.3447 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.35198 215.4
[M+Na]+ 465.33392 216.0
[M-H]- 441.33742 216.0
[M+NH4]+ 460.37852 227.8
[M+K]+ 481.30786 208.0
[M+H-H2O]+ 425.34196 210.9
[M+HCOO]- 487.34290 218.9
[M+CH3COO]- 501.35855 229.9
[M+Na-2H]- 463.31937 206.1
[M]+ 442.34415 206.7
[M]- 442.34525 206.7
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.