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
2
Annotation Hits

17
References

30
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 206.1
[M+Na]+ 485.07222 216.1
[M+NH4]+ 480.11682 208.6
[M+K]+ 501.04616 214.0
[M-H]- 461.07572 208.0
[M+Na-2H]- 483.05767 207.2
[M]+ 462.08245 208.0
[M]- 462.08355 208.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe