PubChemLite - 4-[[4-[[5-(cyanomethylsulfanyl)-4-[(3-nitrobenzoyl)amino]-1,2,4-triazol-3-yl]methyl]thiazol-2-yl]amino]-4-oxo-butanoic acid (C19H16N8O6S2)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)NN2C(=NN=C2SCC#N)CC3=CSC(=N3)NC(=O)CCC(=O)O

InChI

InChI=1S/C19H16N8O6S2/c20-6-7-34-19-24-23-14(9-12-10-35-18(21-12)22-15(28)4-5-16(29)30)26(19)25-17(31)11-2-1-3-13(8-11)27(32)33/h1-3,8,10H,4-5,7,9H2,(H,25,31)(H,29,30)(H,21,22,28)

InChIKey

BWCURNIFKIKHLS-UHFFFAOYSA-N

Compound name

4-[[4-[[5-(cyanomethylsulfanyl)-4-[(3-nitrobenzoyl)amino]-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic 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]+	517.07068	220.6
[M+Na]+	539.05262	224.7
[M-H]-	515.05612	223.0
[M+NH4]+	534.09722	221.7
[M+K]+	555.02656	217.0
[M+H-H2O]+	499.06066	207.9
[M+HCOO]-	561.06160	227.4
[M+CH3COO]-	575.07725	238.5
[M+Na-2H]-	537.03807	220.1
[M]+	516.06285	216.9
[M]-	516.06395	216.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.07068

220.6

[M+Na]+

539.05262

224.7

[M-H]-

515.05612

223.0

[M+NH4]+

534.09722

221.7

[M+K]+

555.02656

217.0

[M+H-H2O]+

499.06066

207.9

[M+HCOO]-

561.06160

227.4

[M+CH3COO]-

575.07725

238.5

[M+Na-2H]-

537.03807

220.1

[M]+

516.06285

216.9

[M]-

516.06395

216.9

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

4-[[4-[[5-(cyanomethylsulfanyl)-4-[(3-nitrobenzoyl)amino]-1,2,4-triazol-3-yl]methyl]thiazol-2-yl]amino]-4-oxo-butanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe