CID 9547520

(5z,7e)-(1s,3r)-26,27-dimethyl-20,21-methano-23-oxa-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol

Structural Information

Molecular Formula
C29H46O4
SMILES
CCC(CC)(COCC1(CC1)[C@H]2CC[C@@H]\3[C@@]2(CCC/C3=C\C=C/4\C[C@H](C[C@@H](C4=C)O)O)C)O
InChI
InChI=1S/C29H46O4/c1-5-29(32,6-2)19-33-18-28(14-15-28)26-12-11-24-21(8-7-13-27(24,26)4)9-10-22-16-23(30)17-25(31)20(22)3/h9-10,23-26,30-32H,3,5-8,11-19H2,1-2,4H3/b21-9+,22-10-/t23-,24+,25+,26+,27+/m1/s1
InChIKey
LFYYNWIVRBNDME-WRRMDWLZSA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[1-[(2-ethyl-2-hydroxybutoxy)methyl]cyclopropyl]-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

3
Patents

458.3396 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.34688 210.0
[M+Na]+ 481.32882 212.2
[M-H]- 457.33232 214.1
[M+NH4]+ 476.37342 218.7
[M+K]+ 497.30276 205.7
[M+H-H2O]+ 441.33686 206.3
[M+HCOO]- 503.33780 214.3
[M+CH3COO]- 517.35345 229.9
[M+Na-2H]- 479.31427 205.1
[M]+ 458.33905 206.3
[M]- 458.34015 206.3
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

patents stripe