PubChemLite - Lamotrigine n5-glucuronide (C15H15Cl2N5O6)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C(=C1)Cl)Cl)C2=C(N=C(N=N2)N)N[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O

InChI

InChI=1S/C15H15Cl2N5O6/c16-5-3-1-2-4(6(5)17)7-12(20-15(18)22-21-7)19-13-10(25)8(23)9(24)11(28-13)14(26)27/h1-3,8-11,13,23-25H,(H,26,27)(H3,18,19,20,22)/t8-,9-,10+,11-,13+/m0/s1

InChIKey

RARLFTPVZSDFBL-XPORZQOISA-N

Compound name

(2S,3S,4S,5R,6R)-6-[[3-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-5-yl]amino]-3,4,5-trihydroxyoxane-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]+	432.04723	194.0
[M+Na]+	454.02917	201.9
[M-H]-	430.03267	195.7
[M+NH4]+	449.07377	196.7
[M+K]+	470.00311	197.3
[M+H-H2O]+	414.03721	185.6
[M+HCOO]-	476.03815	196.4
[M+CH3COO]-	490.05380	224.1
[M+Na-2H]-	452.01462	192.6
[M]+	431.03940	193.7
[M]-	431.04050	193.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

432.04723

194.0

[M+Na]+

454.02917

201.9

[M-H]-

430.03267

195.7

[M+NH4]+

449.07377

196.7

[M+K]+

470.00311

197.3

[M+H-H2O]+

414.03721

185.6

[M+HCOO]-

476.03815

196.4

[M+CH3COO]-

490.05380

224.1

[M+Na-2H]-

452.01462

192.6

[M]+

431.03940

193.7

[M]-

431.04050

193.7

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

Lamotrigine n5-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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