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
1
Annotation Hits

0
References

0
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 196.5
[M+Na]+ 435.11626 204.7
[M+NH4]+ 430.16086 199.8
[M+K]+ 451.09020 202.9
[M-H]- 411.11976 198.3
[M+Na-2H]- 433.10171 197.0
[M]+ 412.12649 197.7
[M]- 412.12759 197.7
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.