CID 9547317

(5z,7e)-(1s,3r,24r)-22-oxa-9,10-seco-5,7,10(19)-cholestatriene-1,3,24,25-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)OC[C@H](C(C)(C)O)O
InChI
InChI=1S/C26H42O5/c1-16-19(13-20(27)14-23(16)28)9-8-18-7-6-12-26(5)21(10-11-22(18)26)17(2)31-15-24(29)25(3,4)30/h8-9,17,20-24,27-30H,1,6-7,10-15H2,2-5H3/b18-8+,19-9-/t17-,20+,21+,22-,23-,24+,26+/m0/s1
InChIKey
XKJQTLNBRNWUQP-IZMFSRRRSA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1S)-1-[(2R)-2,3-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

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.31050 210.0
[M+Na]+ 457.29244 209.6
[M-H]- 433.29594 209.3
[M+NH4]+ 452.33704 221.5
[M+K]+ 473.26638 204.2
[M+H-H2O]+ 417.30048 206.0
[M+HCOO]- 479.30142 212.2
[M+CH3COO]- 493.31707 223.7
[M+Na-2H]- 455.27789 201.9
[M]+ 434.30267 201.2
[M]- 434.30377 201.2
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.