CID 9547465

(5z,7e)-(1s,3r)-18-methylidene-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol

Structural Information

Molecular Formula
C28H44O3
SMILES
C[C@H](CCCC(C)(C)O)[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=C
InChI
InChI=1S/C28H44O3/c1-6-28-16-8-10-21(11-12-22-17-23(29)18-26(30)20(22)3)25(28)14-13-24(28)19(2)9-7-15-27(4,5)31/h6,11-12,19,23-26,29-31H,1,3,7-10,13-18H2,2,4-5H3/b21-11+,22-12-/t19-,23-,24-,25+,26+,28-/m1/s1
InChIKey
XIAQXUNMTDSTCO-JJWMBMNSSA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aS)-7a-ethenyl-1-[(2R)-6-hydroxy-6-methylheptan-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

428.32904 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.33632 212.3
[M+Na]+ 451.31826 212.4
[M-H]- 427.32176 212.7
[M+NH4]+ 446.36286 224.9
[M+K]+ 467.29220 204.4
[M+H-H2O]+ 411.32630 207.5
[M+HCOO]- 473.32724 216.2
[M+CH3COO]- 487.34289 225.6
[M+Na-2H]- 449.30371 203.9
[M]+ 428.32849 202.8
[M]- 428.32959 202.8
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.