CID 9547596

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

Structural Information

Molecular Formula
C31H48O7
SMILES
C[C@@H]([C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)OC(=O)CCCC(=O)O)C)OCCC(C)(C)O
InChI
InChI=1S/C31H48O7/c1-20-23(18-24(19-27(20)32)38-29(35)10-6-9-28(33)34)12-11-22-8-7-15-31(5)25(13-14-26(22)31)21(2)37-17-16-30(3,4)36/h11-12,21,24-27,32,36H,1,6-10,13-19H2,2-5H3,(H,33,34)/b22-11+,23-12-/t21-,24+,25+,26-,27-,31+/m0/s1
InChIKey
OREIUHIOTGIWFL-JFLHORETSA-N
Compound name
5-[(1R,3Z,5S)-3-[(2E)-2-[(1S,3aS,7aS)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-4-methylidenecyclohexyl]oxy-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

532.34 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.34728 231.3
[M+Na]+ 555.32922 228.9
[M-H]- 531.33272 230.9
[M+NH4]+ 550.37382 238.9
[M+K]+ 571.30316 224.5
[M+H-H2O]+ 515.33726 226.7
[M+HCOO]- 577.33820 233.0
[M+CH3COO]- 591.35385 243.8
[M+Na-2H]- 553.31467 221.4
[M]+ 532.33945 226.9
[M]- 532.34055 226.9
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.