CID 9547327

(5z,7e)-a-nor-(1,2)-(9,10)-diseco-5,7,10(19)-cholestatriene-1,3,25-triol

Structural Information

Molecular Formula
C26H44O3
SMILES
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C(\CCO)/C(=C)CO)C
InChI
InChI=1S/C26H44O3/c1-19(8-6-15-25(3,4)29)23-12-13-24-22(9-7-16-26(23,24)5)11-10-21(14-17-27)20(2)18-28/h10-11,19,23-24,27-29H,2,6-9,12-18H2,1,3-5H3/b21-10-,22-11+/t19-,23-,24+,26-/m1/s1
InChIKey
PDCWVQZLMVLGLG-SDPFTLJPSA-N
Compound name
(3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenepentane-1,5-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

404.32904 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.33632 209.3
[M+Na]+ 427.31826 208.5
[M-H]- 403.32176 206.5
[M+NH4]+ 422.36286 222.7
[M+K]+ 443.29220 202.4
[M+H-H2O]+ 387.32630 205.1
[M+HCOO]- 449.32724 214.7
[M+CH3COO]- 463.34289 220.9
[M+Na-2H]- 425.30371 201.9
[M]+ 404.32849 204.2
[M]- 404.32959 204.2
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.