Pirfenidone gsh conjugate (C22H26N4O7S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)N2C=C(C=CC2=O)CSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N

InChI

InChI=1S/C22H26N4O7S/c23-16(22(32)33)7-8-18(27)25-17(21(31)24-10-20(29)30)13-34-12-14-6-9-19(28)26(11-14)15-4-2-1-3-5-15/h1-6,9,11,16-17H,7-8,10,12-13,23H2,(H,24,31)(H,25,27)(H,29,30)(H,32,33)

InChIKey

ZDXQJWJVOQVMJV-UHFFFAOYSA-N

Compound name

2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-[(6-oxo-1-phenyl-3-pyridinyl)methylsulfanyl]propan-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]+	491.159496	211.2
[M+Na]+	513.141438	210.1
[M-H]-	489.144944	211.7
[M+NH4]+	508.186043	213.2
[M+K]+	529.115378	207.3
[M+H-H2O]+	473.149480	201.1
[M+HCOO]-	535.150421	221.8
[M+CH3COO]-	549.166071	240.8
[M+Na-2H]-	511.126886	206.8
[M]+	490.15167142	212.0
[M]-	490.15276858	212.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.159496

211.2

[M+Na]+

513.141438

210.1

[M-H]-

489.144944

211.7

[M+NH4]+

508.186043

213.2

[M+K]+

529.115378

207.3

[M+H-H2O]+

473.149480

201.1

[M+HCOO]-

535.150421

221.8

[M+CH3COO]-

549.166071

240.8

[M+Na-2H]-

511.126886

206.8

[M]+

490.15167142

212.0

[M]-

490.15276858

212.0

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

Pirfenidone gsh conjugate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe