CID 9547626

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

Structural Information

Molecular Formula
C32H54O4
SMILES
C[C@H](CCCC(C)C)[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/C32H54O4/c1-22(2)11-9-12-23(3)27-16-17-28-25(13-10-18-32(27,28)5)14-15-26-21-29(34)31(30(35)24(26)4)36-20-8-6-7-19-33/h14-15,22-23,27-31,33-35H,4,6-13,16-21H2,1-3,5H3/b25-14+,26-15-/t23-,27-,28+,29-,30+,31-,32-/m1/s1
InChIKey
YXMNIRSKBIHHNP-CHOXOBMVSA-N
Compound name
(1R,2R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-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

502.40222 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.40950 233.1
[M+Na]+ 525.39144 231.1
[M-H]- 501.39494 232.6
[M+NH4]+ 520.43604 242.7
[M+K]+ 541.36538 223.7
[M+H-H2O]+ 485.39948 227.2
[M+HCOO]- 547.40042 236.0
[M+CH3COO]- 561.41607 241.9
[M+Na-2H]- 523.37689 219.9
[M]+ 502.40167 227.2
[M]- 502.40277 227.2
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.