PubChemLite - Lamotrigine n2-glucuronide (C15H16Cl2N5O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C15H15Cl2N5O6/c16-5-3-1-2-4(6(5)17)7-12(18)20-15(19)22(21-7)13-10(25)8(23)9(24)11(28-13)14(26)27/h1-3,8-11,13,23-25H,(H4,18,19,20,26,27)/p+1/t8-,9-,10+,11-,13+/m0/s1

InChIKey

IEVMENHZPOWVGO-XPORZQOISA-O

Compound name

(2S,3S,4S,5R,6R)-6-[3,5-diamino-6-(2,3-dichlorophenyl)-1,2,4-triazin-2-ium-2-yl]-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]+	433.05504	195.5
[M+Na]+	455.03698	203.3
[M-H]-	431.04048	197.0
[M+NH4]+	450.08158	197.6
[M+K]+	471.01092	193.2
[M+H-H2O]+	415.04502	190.0
[M+HCOO]-	477.04596	196.8
[M+CH3COO]-	491.06161	217.4
[M+Na-2H]-	453.02243	195.2
[M]+	432.04721	193.2
[M]-	432.04831	193.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.05504

195.5

[M+Na]+

455.03698

203.3

[M-H]-

431.04048

197.0

[M+NH4]+

450.08158

197.6

[M+K]+

471.01092

193.2

[M+H-H2O]+

415.04502

190.0

[M+HCOO]-

477.04596

196.8

[M+CH3COO]-

491.06161

217.4

[M+Na-2H]-

453.02243

195.2

[M]+

432.04721

193.2

[M]-

432.04831

193.2

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

Lamotrigine n2-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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