PubChemLite - 2,3-dihydro-2-s-glutathionyl-3-hydroxy bromobenzene (C16H22BrN3O7S)

Structural Information

Molecular Formula

SMILES

C1=CC(C(C(=C1)Br)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O

InChI

InChI=1S/C16H22BrN3O7S/c17-8-2-1-3-11(21)14(8)28-7-10(15(25)19-6-13(23)24)20-12(22)5-4-9(18)16(26)27/h1-3,9-11,14,21H,4-7,18H2,(H,19,25)(H,20,22)(H,23,24)(H,26,27)/t9-,10-,11?,14?/m0/s1

InChIKey

BYHFLDCNLZPMDY-PXAOEZFJSA-N

Compound name

(2S)-2-amino-5-[[(2R)-3-(2-bromo-6-hydroxycyclohexa-2,4-dien-1-yl)sulfanyl-1-(carboxymethylamino)-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]+	480.04348	188.9
[M+Na]+	502.02542	190.2
[M-H]-	478.02892	188.1
[M+NH4]+	497.07002	196.2
[M+K]+	517.99936	178.5
[M+H-H2O]+	462.03346	184.5
[M+HCOO]-	524.03440	195.7
[M+CH3COO]-	538.05005	230.5
[M+Na-2H]-	500.01087	184.2
[M]+	479.03565	204.5
[M]-	479.03675	204.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.04348

188.9

[M+Na]+

502.02542

190.2

[M-H]-

478.02892

188.1

[M+NH4]+

497.07002

196.2

[M+K]+

517.99936

178.5

[M+H-H2O]+

462.03346

184.5

[M+HCOO]-

524.03440

195.7

[M+CH3COO]-

538.05005

230.5

[M+Na-2H]-

500.01087

184.2

[M]+

479.03565

204.5

[M]-

479.03675

204.5

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

2,3-dihydro-2-s-glutathionyl-3-hydroxy bromobenzene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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