CID 9547631

(5z,7e)-(1r,2r,3r)-2-(5-hydroxypentoxy)-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol

Structural Information

Molecular Formula
C32H54O5
SMILES
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H]([C@H]([C@@H](C3=C)O)OCCCCCO)O)C
InChI
InChI=1S/C32H54O5/c1-22(11-9-17-31(3,4)36)26-15-16-27-24(12-10-18-32(26,27)5)13-14-25-21-28(34)30(29(35)23(25)2)37-20-8-6-7-19-33/h13-14,22,26-30,33-36H,2,6-12,15-21H2,1,3-5H3/b24-13+,25-14-/t22-,26-,27+,28-,29-,30-,32-/m1/s1
InChIKey
VPYQEVIBWOHVEF-OVXGCANASA-N
Compound name
(1R,2R,3R,5Z)-5-[(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-(5-hydroxypentoxy)-4-methylidenecyclohexane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

518.3971 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.40438 234.8
[M+Na]+ 541.38632 232.8
[M-H]- 517.38982 233.1
[M+NH4]+ 536.43092 243.1
[M+K]+ 557.36026 225.7
[M+H-H2O]+ 501.39436 229.8
[M+HCOO]- 563.39530 235.8
[M+CH3COO]- 577.41095 241.7
[M+Na-2H]- 539.37177 224.5
[M]+ 518.39655 229.0
[M]- 518.39765 229.0
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.