CID 62966

Lorazepam glucuronide

Structural Information

Molecular Formula
C21H18Cl2N2O8
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)Cl
InChI
InChI=1S/C21H18Cl2N2O8/c22-8-5-6-12-10(7-8)13(9-3-1-2-4-11(9)23)25-19(18(29)24-12)33-21-16(28)14(26)15(27)17(32-21)20(30)31/h1-7,14-17,19,21,26-28H,(H,24,29)(H,30,31)/t14-,15-,16+,17-,19?,21-/m0/s1
InChIKey
IWOJSSFCRQKNKN-IFBJMGMISA-N
Compound name
(2S,3S,4S,5R,6S)-6-[[7-chloro-5-(2-chlorophenyl)-2-oxo-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

14
References

58
Patents

496.044 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.05128 206.0
[M+Na]+ 519.03322 213.9
[M-H]- 495.03672 209.7
[M+NH4]+ 514.07782 208.6
[M+K]+ 535.00716 216.0
[M+H-H2O]+ 479.04126 197.3
[M+HCOO]- 541.04220 204.8
[M+CH3COO]- 555.05785 211.9
[M+Na-2H]- 517.01867 203.5
[M]+ 496.04345 205.1
[M]- 496.04455 205.1
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.