CID 9547604

(5z,7e)-(1r,2r,3r)-2-(4-hydroxybutoxy)-9,10-seco-5,7,10(19)-cholestatriene-1,3-diol

Structural Information

Molecular Formula
C31H52O4
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)OCCCCO)O)C
InChI
InChI=1S/C31H52O4/c1-21(2)10-8-11-22(3)26-15-16-27-24(12-9-17-31(26,27)5)13-14-25-20-28(33)30(29(34)23(25)4)35-19-7-6-18-32/h13-14,21-22,26-30,32-34H,4,6-12,15-20H2,1-3,5H3/b24-13+,25-14-/t22-,26-,27+,28-,29-,30-,31-/m1/s1
InChIKey
NERFXSNKWCSNMA-WJOGRIIQSA-N
Compound name
(1R,2R,3R,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-(4-hydroxybutoxy)-4-methylidenecyclohexane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

488.38657 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.393846 229.0
[M+Na]+ 511.375788 227.4
[M-H]- 487.379294 228.7
[M+NH4]+ 506.420393 239.1
[M+K]+ 527.349728 220.2
[M+H-H2O]+ 471.383830 223.2
[M+HCOO]- 533.384771 232.2
[M+CH3COO]- 547.400421 239.0
[M+Na-2H]- 509.361236 216.3
[M]+ 488.38602142 222.8
[M]- 488.38711858 222.8
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.