CID 9547634

(5z,7e)-(3s,23s)-24-oxo-9,10-seco-5,7,10(19)-cholestatriene-3,23,25-triol 23-d-glucuronide

Structural Information

Molecular Formula
C33H50O10
SMILES
C[C@H](C[C@@H](C(=O)C(C)(C)O)OC1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)[C@H]2CC[C@@H]\3[C@@]2(CCC/C3=C\C=C/4\C[C@H](CCC4=C)O)C
InChI
InChI=1S/C33H50O10/c1-17-8-11-21(34)16-20(17)10-9-19-7-6-14-33(5)22(12-13-23(19)33)18(2)15-24(29(38)32(3,4)41)42-31-27(37)25(35)26(36)28(43-31)30(39)40/h9-10,18,21-28,31,34-37,41H,1,6-8,11-16H2,2-5H3,(H,39,40)/b19-9+,20-10-/t18-,21+,22-,23+,24+,25+,26+,27-,28+,31?,33-/m1/s1
InChIKey
USYNZBLVOOXNSN-ARRWHRBTSA-N
Compound name
(2S,3S,4S,5R)-6-[(4S,6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methyl-3-oxoheptan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

606.3404 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 607.34768 240.0
[M+Na]+ 629.32962 235.0
[M-H]- 605.33312 239.2
[M+NH4]+ 624.37422 240.7
[M+K]+ 645.30356 234.0
[M+H-H2O]+ 589.33766 236.7
[M+HCOO]- 651.33860 231.9
[M+CH3COO]- 665.35425 256.6
[M+Na-2H]- 627.31507 227.8
[M]+ 606.33985 230.7
[M]- 606.34095 230.7
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

No patent data available for this compound.