PubChemLite - 1-menaphthyl glutathione conjugate (C21H25N3O6S)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C=CC=C2CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N

InChI

InChI=1S/C21H25N3O6S/c22-16(21(29)30)8-9-18(25)24-17(20(28)23-10-19(26)27)12-31-11-14-6-3-5-13-4-1-2-7-15(13)14/h1-7,16-17H,8-12,22H2,(H,23,28)(H,24,25)(H,26,27)(H,29,30)/t16-,17-/m0/s1

InChIKey

IHZCIRSQSFPOLH-IRXDYDNUSA-N

Compound name

(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(naphthalen-1-ylmethylsulfanyl)-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]+	448.15368	201.7
[M+Na]+	470.13562	200.4
[M-H]-	446.13912	200.5
[M+NH4]+	465.18022	208.0
[M+K]+	486.10956	197.8
[M+H-H2O]+	430.14366	193.4
[M+HCOO]-	492.14460	211.8
[M+CH3COO]-	506.16025	233.8
[M+Na-2H]-	468.12107	198.7
[M]+	447.14585	202.2
[M]-	447.14695	202.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

448.15368

201.7

[M+Na]+

470.13562

200.4

[M-H]-

446.13912

200.5

[M+NH4]+

465.18022

208.0

[M+K]+

486.10956

197.8

[M+H-H2O]+

430.14366

193.4

[M+HCOO]-

492.14460

211.8

[M+CH3COO]-

506.16025

233.8

[M+Na-2H]-

468.12107

198.7

[M]+

447.14585

202.2

[M]-

447.14695

202.2

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

1-menaphthyl glutathione conjugate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe