CID 73743525

Carbamazepine-n-glucuronide

Structural Information

Molecular Formula
C21H20N2O7
SMILES
C1=CC=C2C(=C1)C=CC3=CC=CC=C3N2C(=O)NC4C(C(C(C(O4)C(=O)O)O)O)O
InChI
InChI=1S/C21H20N2O7/c24-15-16(25)18(20(27)28)30-19(17(15)26)22-21(29)23-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)23/h1-10,15-19,24-26H,(H,22,29)(H,27,28)
InChIKey
VKZWFMGCAPKSML-UHFFFAOYSA-N
Compound name
6-(benzo[b][1]benzazepine-11-carbonylamino)-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

412.12704 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.134316 193.7
[M+Na]+ 435.116258 197.7
[M-H]- 411.119764 197.8
[M+NH4]+ 430.160863 200.0
[M+K]+ 451.090198 200.9
[M+H-H2O]+ 395.124300 186.3
[M+HCOO]- 457.125241 203.1
[M+CH3COO]- 471.140891 221.0
[M+Na-2H]- 433.101706 195.0
[M]+ 412.12649142 189.0
[M]- 412.12758858 189.0
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

No patent data available for this compound.