CID 9547532

(5z,7e)-(1s,3r)-24a,24b,24c-trihomo-9,10-seco-22-thia-5,7,10(19)-cholestatriene-1,3,25-triol

Structural Information

Molecular Formula
C29H48O3S
SMILES
C[C@@H]([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)SCCCCCC(C)(C)O
InChI
InChI=1S/C29H48O3S/c1-20-23(18-24(30)19-27(20)31)12-11-22-10-9-16-29(5)25(13-14-26(22)29)21(2)33-17-8-6-7-15-28(3,4)32/h11-12,21,24-27,30-32H,1,6-10,13-19H2,2-5H3/b22-11+,23-12-/t21-,24+,25+,26-,27-,29+/m0/s1
InChIKey
WYCQGEUSAIKRHH-HUFDJAIPSA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1S)-1-(6-hydroxy-6-methylheptyl)sulfanylethyl]-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

476.33243 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.33971 221.6
[M+Na]+ 499.32165 220.5
[M-H]- 475.32515 221.1
[M+NH4]+ 494.36625 232.8
[M+K]+ 515.29559 212.8
[M+H-H2O]+ 459.32969 217.1
[M+HCOO]- 521.33063 220.1
[M+CH3COO]- 535.34628 232.6
[M+Na-2H]- 497.30710 212.1
[M]+ 476.33188 216.1
[M]- 476.33298 216.1
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.