CID 11973053

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

Structural Information

Molecular Formula
C29H46O4
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@@H]4CO4)C
InChI
InChI=1S/C29H46O4/c1-18(7-6-12-28(3,4)32)24-10-11-25-21(13-22(27-17-33-27)16-29(24,25)5)9-8-20-14-23(30)15-26(31)19(20)2/h8-9,18,22-27,30-32H,2,6-7,10-17H2,1,3-5H3/b20-8-,21-9+/t18-,22+,23-,24-,25+,26+,27+,29-/m1/s1
InChIKey
RVRKNKJCAWZWEY-LOVJLTMUSA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,6S,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-6-[(2R)-oxiran-2-yl]-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

458.3396 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.34688 207.7
[M+Na]+ 481.32882 209.8
[M-H]- 457.33232 212.8
[M+NH4]+ 476.37342 213.5
[M+K]+ 497.30276 204.0
[M+H-H2O]+ 441.33686 203.7
[M+HCOO]- 503.33780 210.5
[M+CH3COO]- 517.35345 232.8
[M+Na-2H]- 479.31427 200.9
[M]+ 458.33905 204.0
[M]- 458.34015 204.0
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.