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]+ 489.39385 229.0
[M+Na]+ 511.37579 227.4
[M-H]- 487.37929 228.7
[M+NH4]+ 506.42039 239.1
[M+K]+ 527.34973 220.2
[M+H-H2O]+ 471.38383 223.2
[M+HCOO]- 533.38477 232.2
[M+CH3COO]- 547.40042 239.0
[M+Na-2H]- 509.36124 216.3
[M]+ 488.38602 222.8
[M]- 488.38712 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.