CID 5283757

(5e,7e)-(1s,3r,25r)-9,10-seco-5,7,10(19)-cholestatriene-1,3,25,26-tetrol

Structural Information

Molecular Formula
C27H44O4
SMILES
C[C@H](CCC[C@](C)(CO)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
InChI
InChI=1S/C27H44O4/c1-18(7-5-13-26(3,31)17-28)23-11-12-24-20(8-6-14-27(23,24)4)9-10-21-15-22(29)16-25(30)19(21)2/h9-10,18,22-25,28-31H,2,5-8,11-17H2,1,3-4H3/b20-9+,21-10+/t18-,22-,23-,24+,25+,26-,27-/m1/s1
InChIKey
LUMQIGNPUDCMLN-DZTSVEAESA-N
Compound name
(1R,3S,5E)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,6R)-6,7-dihydroxy-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

14
References

9
Patents

432.32397 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.33125 212.5
[M+Na]+ 455.31319 212.2
[M-H]- 431.31669 211.7
[M+NH4]+ 450.35779 224.3
[M+K]+ 471.28713 205.1
[M+H-H2O]+ 415.32123 208.1
[M+HCOO]- 477.32217 215.2
[M+CH3COO]- 491.33782 223.4
[M+Na-2H]- 453.29864 204.6
[M]+ 432.32342 203.1
[M]- 432.32452 203.1
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.