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
trans-(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]+ 473.362536 223.3
[M+Na]+ 495.344478 222.3
[M-H]- 471.347984 223.2
[M+NH4]+ 490.389083 234.0
[M+K]+ 511.318418 214.8
[M+H-H2O]+ 455.352520 218.1
[M+HCOO]- 517.353461 226.7
[M+CH3COO]- 531.369111 233.7
[M+Na-2H]- 493.329926 214.4
[M]+ 472.35471142 216.0
[M]- 472.35580858 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