CID 9547567

(5z,7e)-(1s,3r)-26,27-diethyl-23-oxa-9,10-seco-5,7,10(19),20-cholestatetraene-1,3,25-triol

Structural Information

Molecular Formula
C30H48O4
SMILES
CCCC(CCC)(COCC(=C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C)O
InChI
InChI=1S/C30H48O4/c1-6-14-30(33,15-7-2)20-34-19-21(3)26-12-13-27-23(9-8-16-29(26,27)5)10-11-24-17-25(31)18-28(32)22(24)4/h10-11,25-28,31-33H,3-4,6-9,12-20H2,1-2,5H3/b23-10+,24-11-/t25-,26-,27+,28+,29-/m1/s1
InChIKey
FTAVQASGXSUPLO-BTDWDQILSA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[3-(2-hydroxy-2-propylpentoxy)prop-1-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

472.35526 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.36254 223.3
[M+Na]+ 495.34448 222.3
[M-H]- 471.34798 223.2
[M+NH4]+ 490.38908 234.0
[M+K]+ 511.31842 214.8
[M+H-H2O]+ 455.35252 218.1
[M+HCOO]- 517.35346 226.7
[M+CH3COO]- 531.36911 233.7
[M+Na-2H]- 493.32993 214.4
[M]+ 472.35471 216.0
[M]- 472.35581 216.0
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

patents stripe