CID 9547575

(5z,7e)-(1s,3r)-26,27-diethyl-22-oxa-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol

Structural Information

Molecular Formula
C30H50O4
SMILES
CCCC(CCC)(CCO[C@@H](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/C30H50O4/c1-6-14-30(33,15-7-2)17-18-34-22(4)26-12-13-27-23(9-8-16-29(26,27)5)10-11-24-19-25(31)20-28(32)21(24)3/h10-11,22,25-28,31-33H,3,6-9,12-20H2,1-2,4-5H3/b23-10+,24-11-/t22-,25+,26+,27-,28-,29+/m0/s1
InChIKey
GACBCCSWCXCPKD-ITTRCMFSSA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1S)-1-(3-hydroxy-3-propylhexoxy)ethyl]-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

0
Patents

474.3709 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.37818 224.7
[M+Na]+ 497.36012 223.4
[M-H]- 473.36362 224.5
[M+NH4]+ 492.40472 235.4
[M+K]+ 513.33406 216.4
[M+H-H2O]+ 457.36816 219.4
[M+HCOO]- 519.36910 227.8
[M+CH3COO]- 533.38475 234.3
[M+Na-2H]- 495.34557 215.7
[M]+ 474.37035 218.1
[M]- 474.37145 218.1
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.