Lacosamide-glucuronide (C18H24N2O10)

Structural Information

Molecular Formula

SMILES

COC[C@H](C(=O)NCC1=CC=CC=C1)NC(=O)OC2C(C(C(C(O2)C(=O)O)O)O)O

InChI

InChI=1S/C18H24N2O10/c1-28-8-10(15(24)19-7-9-5-3-2-4-6-9)20-18(27)30-17-13(23)11(21)12(22)14(29-17)16(25)26/h2-6,10-14,17,21-23H,7-8H2,1H3,(H,19,24)(H,20,27)(H,25,26)/t10-,11?,12?,13?,14?,17?/m1/s1

InChIKey

RODXXFMSBBSTDC-JMABVSALSA-N

Compound name

6-[[(2R)-1-(benzylamino)-3-methoxy-1-oxopropan-2-yl]carbamoyloxy]-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]+	429.150376	193.4
[M+Na]+	451.132318	193.4
[M-H]-	427.135824	194.4
[M+NH4]+	446.176923	197.5
[M+K]+	467.106258	195.2
[M+H-H2O]+	411.140360	184.7
[M+HCOO]-	473.141301	205.5
[M+CH3COO]-	487.156951	224.9
[M+Na-2H]-	449.117766	190.4
[M]+	428.14255142	192.8
[M]-	428.14364858	192.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.150376

193.4

[M+Na]+

451.132318

193.4

[M-H]-

427.135824

194.4

[M+NH4]+

446.176923

197.5

[M+K]+

467.106258

195.2

[M+H-H2O]+

411.140360

184.7

[M+HCOO]-

473.141301

205.5

[M+CH3COO]-

487.156951

224.9

[M+Na-2H]-

449.117766

190.4

[M]+

428.14255142

192.8

[M]-

428.14364858

192.8

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

Lacosamide-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe