CID 9547319

(5z,7e)-(1s,3r,25r)-22-oxa-9,10-seco-5,7,10(19)-cholestatriene-1,3,25,26-tetrol

Structural Information

Molecular Formula
C26H42O5
SMILES
C[C@@H]([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)OCC[C@](C)(CO)O
InChI
InChI=1S/C26H42O5/c1-17-20(14-21(28)15-24(17)29)8-7-19-6-5-11-26(4)22(9-10-23(19)26)18(2)31-13-12-25(3,30)16-27/h7-8,18,21-24,27-30H,1,5-6,9-16H2,2-4H3/b19-7+,20-8-/t18-,21+,22+,23-,24-,25+,26+/m0/s1
InChIKey
HXCKVZWOCQWXIV-JTNSFANSSA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1S)-1-[(3R)-3,4-dihydroxy-3-methylbutoxy]ethyl]-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

434.30322 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.31050 210.8
[M+Na]+ 457.29244 210.6
[M-H]- 433.29594 210.0
[M+NH4]+ 452.33704 222.3
[M+K]+ 473.26638 204.5
[M+H-H2O]+ 417.30048 206.4
[M+HCOO]- 479.30142 213.9
[M+CH3COO]- 493.31707 222.8
[M+Na-2H]- 455.27789 203.7
[M]+ 434.30267 202.6
[M]- 434.30377 202.6
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.