CID 9547605

(5z,7e)-(1s,2r,3r)-2-(4-hydroxybutyl)-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol

Structural Information

Molecular Formula
C31H52O4
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)CCCCO)O)C
InChI
InChI=1S/C31H52O4/c1-21(10-8-17-30(3,4)35)26-15-16-27-23(11-9-18-31(26,27)5)13-14-24-20-28(33)25(12-6-7-19-32)29(34)22(24)2/h13-14,21,25-29,32-35H,2,6-12,15-20H2,1,3-5H3/b23-13+,24-14-/t21-,25-,26-,27+,28-,29-,31-/m1/s1
InChIKey
BCDZYLNIANLXGJ-YZITXLJHSA-N
Compound name
(1R,2R,3S,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-(4-hydroxybutyl)-4-methylidenecyclohexane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

488.38657 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.39385 228.3
[M+Na]+ 511.37579 227.0
[M-H]- 487.37929 226.9
[M+NH4]+ 506.42039 238.0
[M+K]+ 527.34973 219.3
[M+H-H2O]+ 471.38383 223.6
[M+HCOO]- 533.38477 229.5
[M+CH3COO]- 547.40042 236.5
[M+Na-2H]- 509.36124 218.0
[M]+ 488.38602 220.7
[M]- 488.38712 220.7
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

patents stripe