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
trans-(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]+ 433.331246 212.5
[M+Na]+ 455.313188 212.2
[M-H]- 431.316694 211.7
[M+NH4]+ 450.357793 224.3
[M+K]+ 471.287128 205.1
[M+H-H2O]+ 415.321230 208.1
[M+HCOO]- 477.322171 215.2
[M+CH3COO]- 491.337821 223.4
[M+Na-2H]- 453.298636 204.6
[M]+ 432.32342142 203.1
[M]- 432.32451858 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.