PubChemLite - Gsynq (C20H23N3O8S)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=CC(=C2O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)[C@H](CCC(=O)O)N)O

InChI

InChI=1S/C20H23N3O8S/c21-12(5-6-16(25)26)19(30)23-13(20(31)22-8-17(27)28)9-32-15-7-14(24)10-3-1-2-4-11(10)18(15)29/h1-4,7,12-13,24,29H,5-6,8-9,21H2,(H,22,31)(H,23,30)(H,25,26)(H,27,28)/t12-,13-/m0/s1

InChIKey

YKXMZVCXFUUVNI-STQMWFEESA-N

Compound name

(4S)-4-amino-5-[[(2R)-1-(carboxymethylamino)-3-(1,4-dihydroxynaphthalen-2-yl)sulfanyl-1-oxopropan-2-yl]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]+	466.12785	201.0
[M+Na]+	488.10979	200.0
[M-H]-	464.11329	197.7
[M+NH4]+	483.15439	205.3
[M+K]+	504.08373	198.3
[M+H-H2O]+	448.11783	193.2
[M+HCOO]-	510.11877	208.6
[M+CH3COO]-	524.13442	235.1
[M+Na-2H]-	486.09524	197.1
[M]+	465.12002	201.1
[M]-	465.12112	201.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.12785

201.0

[M+Na]+

488.10979

200.0

[M-H]-

464.11329

197.7

[M+NH4]+

483.15439

205.3

[M+K]+

504.08373

198.3

[M+H-H2O]+

448.11783

193.2

[M+HCOO]-

510.11877

208.6

[M+CH3COO]-

524.13442

235.1

[M+Na-2H]-

486.09524

197.1

[M]+

465.12002

201.1

[M]-

465.12112

201.1

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

Gsynq

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe