PubChemLite - 1-nitro-5-hydroxy-6-glutathionyl-5,6-dihydronaphthalene (C20H24N4O9S)

Structural Information

Molecular Formula

SMILES

C1=CC2=C(C=CC(C2O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)C(=C1)[N+](=O)[O-]

InChI

InChI=1S/C20H24N4O9S/c21-12(20(30)31)5-7-16(25)23-13(19(29)22-8-17(26)27)9-34-15-6-4-10-11(18(15)28)2-1-3-14(10)24(32)33/h1-4,6,12-13,15,18,28H,5,7-9,21H2,(H,22,29)(H,23,25)(H,26,27)(H,30,31)/t12-,13-,15?,18?/m0/s1

InChIKey

SFJZEQDXMXSLGC-RJXQQRCHSA-N

Compound name

(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(1-hydroxy-5-nitro-1,2-dihydronaphthalen-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]+	497.13368	200.6
[M+Na]+	519.11562	196.7
[M-H]-	495.11912	197.7
[M+NH4]+	514.16022	219.6
[M+K]+	535.08956	191.5
[M+H-H2O]+	479.12366	196.8
[M+HCOO]-	541.12460	208.9
[M+CH3COO]-	555.14025	233.9
[M+Na-2H]-	517.10107	199.8
[M]+	496.12585	197.4
[M]-	496.12695	197.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.13368

200.6

[M+Na]+

519.11562

196.7

[M-H]-

495.11912

197.7

[M+NH4]+

514.16022

219.6

[M+K]+

535.08956

191.5

[M+H-H2O]+

479.12366

196.8

[M+HCOO]-

541.12460

208.9

[M+CH3COO]-

555.14025

233.9

[M+Na-2H]-

517.10107

199.8

[M]+

496.12585

197.4

[M]-

496.12695

197.4

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

1-nitro-5-hydroxy-6-glutathionyl-5,6-dihydronaphthalene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe