PubChemLite - Chembl232487 (C19H19N11O5S3)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)NN2C(=NN=C2SCC3=NNC(=S)N3N)CC4=CSC(=N4)NCCC(=O)O

InChI

InChI=1S/C19H19N11O5S3/c20-28-14(24-25-18(28)36)9-38-19-26-23-13(7-11-8-37-17(22-11)21-5-4-15(31)32)29(19)27-16(33)10-2-1-3-12(6-10)30(34)35/h1-3,6,8H,4-5,7,9,20H2,(H,21,22)(H,25,36)(H,27,33)(H,31,32)

InChIKey

IMOGGGAYZGLLCO-UHFFFAOYSA-N

Compound name

3-[[4-[[5-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylsulfanyl]-4-[(3-nitrobenzoyl)amino]-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]amino]propanoic 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]+	578.08058	206.2
[M+Na]+	600.06252	211.8
[M-H]-	576.06602	211.3
[M+NH4]+	595.10712	204.8
[M+K]+	616.03646	199.3
[M+H-H2O]+	560.07056	204.7
[M+HCOO]-	622.07150	211.6
[M+CH3COO]-	636.08715	241.4
[M+Na-2H]-	598.04797	209.5
[M]+	577.07275	205.5
[M]-	577.07385	205.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

578.08058

206.2

[M+Na]+

600.06252

211.8

[M-H]-

576.06602

211.3

[M+NH4]+

595.10712

204.8

[M+K]+

616.03646

199.3

[M+H-H2O]+

560.07056

204.7

[M+HCOO]-

622.07150

211.6

[M+CH3COO]-

636.08715

241.4

[M+Na-2H]-

598.04797

209.5

[M]+

577.07275

205.5

[M]-

577.07385

205.5

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

Chembl232487

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe