CID 9547526

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

Structural Information

Molecular Formula
C29H48O3
SMILES
CC[C@H]1C/C(=C\C=C/2\C[C@H](C[C@@H](C2=C)O)O)/[C@@H]3CC[C@@H]([C@]3(C1)C)[C@H](C)CCCC(C)(C)O
InChI
InChI=1S/C29H48O3/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/h10-11,19,21,24-27,30-32H,3,7-9,12-18H2,1-2,4-6H3/b22-10-,23-11+/t19-,21+,24-,25-,26+,27+,29-/m1/s1
InChIKey
BNJQRWCYMKFGNS-AOFGDPGASA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,6S,7aR)-6-ethyl-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

444.36035 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.36763 216.9
[M+Na]+ 467.34957 217.1
[M-H]- 443.35307 217.4
[M+NH4]+ 462.39417 229.3
[M+K]+ 483.32351 209.7
[M+H-H2O]+ 427.35761 212.3
[M+HCOO]- 489.35855 220.2
[M+CH3COO]- 503.37420 230.6
[M+Na-2H]- 465.33502 207.5
[M]+ 444.35980 208.8
[M]- 444.36090 208.8
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.