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]+ 413.13432 193.7
[M+Na]+ 435.11626 197.7
[M-H]- 411.11976 197.8
[M+NH4]+ 430.16086 200.0
[M+K]+ 451.09020 200.9
[M+H-H2O]+ 395.12430 186.3
[M+HCOO]- 457.12524 203.1
[M+CH3COO]- 471.14089 221.0
[M+Na-2H]- 433.10171 195.0
[M]+ 412.12649 189.0
[M]- 412.12759 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.