PubChemLite - 3-(glutathion-s-yl)acetaminophen (C18H24N4O8S)

Structural Information

Molecular Formula

SMILES

CC(=O)NC1=CC(=C(C=C1)O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N

InChI

InChI=1S/C18H24N4O8S/c1-9(23)21-10-2-4-13(24)14(6-10)31-8-12(17(28)20-7-16(26)27)22-15(25)5-3-11(19)18(29)30/h2,4,6,11-12,24H,3,5,7-8,19H2,1H3,(H,20,28)(H,21,23)(H,22,25)(H,26,27)(H,29,30)/t11-,12-/m0/s1

InChIKey

VFNAXGMNFCUWCI-RYUDHWBXSA-N

Compound name

(2S)-5-[[(2R)-3-(5-acetamido-2-hydroxyphenyl)sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-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]+	457.13875	202.1
[M+Na]+	479.12069	199.7
[M-H]-	455.12419	199.2
[M+NH4]+	474.16529	205.9
[M+K]+	495.09463	199.1
[M+H-H2O]+	439.12873	193.0
[M+HCOO]-	501.12967	212.2
[M+CH3COO]-	515.14532	236.9
[M+Na-2H]-	477.10614	195.4
[M]+	456.13092	201.3
[M]-	456.13202	201.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.13875

202.1

[M+Na]+

479.12069

199.7

[M-H]-

455.12419

199.2

[M+NH4]+

474.16529

205.9

[M+K]+

495.09463

199.1

[M+H-H2O]+

439.12873

193.0

[M+HCOO]-

501.12967

212.2

[M+CH3COO]-

515.14532

236.9

[M+Na-2H]-

477.10614

195.4

[M]+

456.13092

201.3

[M]-

456.13202

201.3

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

3-(glutathion-s-yl)acetaminophen

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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