CID 160870

Oxazepam glucuronide

Structural Information

Molecular Formula
C21H19ClN2O8
SMILES
C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O
InChI
InChI=1S/C21H19ClN2O8/c22-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)24-19(18(28)23-12)32-21-16(27)14(25)15(26)17(31-21)20(29)30/h1-8,14-17,19,21,25-27H,(H,23,28)(H,29,30)/t14-,15-,16+,17-,19?,21-/m0/s1
InChIKey
FIKQKGFUBZQEBL-IFBJMGMISA-N
Compound name
(2S,3S,4S,5R,6S)-6-[(7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

17
References

39
Patents

462.083 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.09028 203.6
[M+Na]+ 485.07222 209.7
[M-H]- 461.07572 207.5
[M+NH4]+ 480.11682 206.3
[M+K]+ 501.04616 211.9
[M+H-H2O]+ 445.08026 194.4
[M+HCOO]- 507.08120 206.5
[M+CH3COO]- 521.09685 209.5
[M+Na-2H]- 483.05767 201.8
[M]+ 462.08245 200.7
[M]- 462.08355 200.7
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.