Carbamazepine-10,11-epoxide-n-glucuronide (C21H18N2O8)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C3=C(O3)C4=CC=CC=C4N2C(=O)NC5C(C(C(C(O5)C(=O)O)O)O)O

InChI

InChI=1S/C21H18N2O8/c24-13-14(25)18(20(27)28)31-19(15(13)26)22-21(29)23-11-7-3-1-5-9(11)16-17(30-16)10-6-2-4-8-12(10)23/h1-8,13-15,18-19,24-26H,(H,22,29)(H,27,28)

InChIKey

YHQWRKKRJNJDPG-UHFFFAOYSA-N

Compound name

3,4,5-trihydroxy-6-(3-oxa-11-azatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),2(4),5,7,9,12,14-heptaene-11-carbonylamino)oxane-2-carboxylic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	427.113596	189.8
[M+Na]+	449.095538	199.6
[M-H]-	425.099044	197.4
[M+NH4]+	444.140143	192.0
[M+K]+	465.069478	202.4
[M+H-H2O]+	409.103580	183.5
[M+HCOO]-	471.104521	202.2
[M+CH3COO]-	485.120171	198.4
[M+Na-2H]-	447.080986	195.4
[M]+	426.10577142	195.4
[M]-	426.10686858	195.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.113596

189.8

[M+Na]+

449.095538

199.6

[M-H]-

425.099044

197.4

[M+NH4]+

444.140143

192.0

[M+K]+

465.069478

202.4

[M+H-H2O]+

409.103580

183.5

[M+HCOO]-

471.104521

202.2

[M+CH3COO]-

485.120171

198.4

[M+Na-2H]-

447.080986

195.4

[M]+

426.10577142

195.4

[M]-

426.10686858

195.4

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Carbamazepine-10,11-epoxide-n-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe