PubChemLite - Golotimod (C16H19N3O5)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)NC(=O)CC[C@H](C(=O)O)N

InChI

InChI=1S/C16H19N3O5/c17-11(15(21)22)5-6-14(20)19-13(16(23)24)7-9-8-18-12-4-2-1-3-10(9)12/h1-4,8,11,13,18H,5-7,17H2,(H,19,20)(H,21,22)(H,23,24)/t11-,13+/m1/s1

InChIKey

CATMPQFFVNKDEY-YPMHNXCESA-N

Compound name

(2R)-2-amino-5-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic 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]+	334.13976	175.7
[M+Na]+	356.12170	178.7
[M-H]-	332.12520	174.3
[M+NH4]+	351.16630	187.1
[M+K]+	372.09564	176.0
[M+H-H2O]+	316.12974	168.4
[M+HCOO]-	378.13068	192.1
[M+CH3COO]-	392.14633	208.2
[M+Na-2H]-	354.10715	174.4
[M]+	333.13193	173.8
[M]-	333.13303	173.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

334.13976

175.7

[M+Na]+

356.12170

178.7

[M-H]-

332.12520

174.3

[M+NH4]+

351.16630

187.1

[M+K]+

372.09564

176.0

[M+H-H2O]+

316.12974

168.4

[M+HCOO]-

378.13068

192.1

[M+CH3COO]-

392.14633

208.2

[M+Na-2H]-

354.10715

174.4

[M]+

333.13193

173.8

[M]-

333.13303

173.8

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

Golotimod

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe