CID 9547483

(5z,7e)-(1s,3r,20r)-24a,24b-dihomo-9,10-seco-22-thia-5,7,10(19)-cholestatriene-1,3,25-triol

Structural Information

Molecular Formula
C28H46O3S
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)SCCCCC(C)(C)O
InChI
InChI=1S/C28H46O3S/c1-19-22(17-23(29)18-26(19)30)11-10-21-9-8-15-28(5)24(12-13-25(21)28)20(2)32-16-7-6-14-27(3,4)31/h10-11,20,23-26,29-31H,1,6-9,12-18H2,2-5H3/b21-10+,22-11-/t20-,23-,24-,25+,26+,28-/m1/s1
InChIKey
HZHCMLRUGMBWKV-RZSWPJQSSA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1R)-1-(5-hydroxy-5-methylhexyl)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

462.31677 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.32405 217.6
[M+Na]+ 485.30599 217.0
[M-H]- 461.30949 217.4
[M+NH4]+ 480.35059 229.4
[M+K]+ 501.27993 209.5
[M+H-H2O]+ 445.31403 213.3
[M+HCOO]- 507.31497 216.5
[M+CH3COO]- 521.33062 229.6
[M+Na-2H]- 483.29144 208.5
[M]+ 462.31622 211.8
[M]- 462.31732 211.8
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.