CID 9547534

(5z,7e)-(1r,2r,3r)-2-(2-hydroxyethoxy)-9,10-seco-5,7,10(19)-cholestatriene-1,3-diol

Structural Information

Molecular Formula
C29H48O4
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H]([C@H]([C@@H](C3=C)O)OCCO)O)C
InChI
InChI=1S/C29H48O4/c1-19(2)8-6-9-20(3)24-13-14-25-22(10-7-15-29(24,25)5)11-12-23-18-26(31)28(33-17-16-30)27(32)21(23)4/h11-12,19-20,24-28,30-32H,4,6-10,13-18H2,1-3,5H3/b22-11+,23-12-/t20-,24-,25+,26-,27-,28-,29-/m1/s1
InChIKey
VKHMTDRFULGMDP-IZSKNEKNSA-N
Compound name
(1R,2R,3R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethoxy)-4-methylidenecyclohexane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

460.35526 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.36254 220.6
[M+Na]+ 483.34448 220.0
[M-H]- 459.34798 220.8
[M+NH4]+ 478.38908 232.0
[M+K]+ 499.31842 213.2
[M+H-H2O]+ 443.35252 215.2
[M+HCOO]- 505.35346 224.6
[M+CH3COO]- 519.36911 233.2
[M+Na-2H]- 481.32993 208.9
[M]+ 460.35471 213.8
[M]- 460.35581 213.8
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.