PubChemLite - Chembl388028 (C19H20N10O3S3)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C(=O)NN2C(=NN=C2SCC3=NNC(=S)N3N)CC4=CSC(=N4)NCCC(=O)O

InChI

InChI=1S/C19H20N10O3S3/c20-28-14(24-25-18(28)33)10-35-19-26-23-13(29(19)27-16(32)11-4-2-1-3-5-11)8-12-9-34-17(22-12)21-7-6-15(30)31/h1-5,9H,6-8,10,20H2,(H,21,22)(H,25,33)(H,27,32)(H,30,31)

InChIKey

QFOZCUBZLKKXMH-UHFFFAOYSA-N

Compound name

3-[[4-[[5-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylsulfanyl]-4-benzamido-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]+	533.09548	202.6
[M+Na]+	555.07742	212.6
[M-H]-	531.08092	207.6
[M+NH4]+	550.12202	204.7
[M+K]+	571.05136	203.3
[M+H-H2O]+	515.08546	198.0
[M+HCOO]-	577.08640	207.9
[M+CH3COO]-	591.10205	208.9
[M+Na-2H]-	553.06287	200.2
[M]+	532.08765	206.1
[M]-	532.08875	206.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.09548

202.6

[M+Na]+

555.07742

212.6

[M-H]-

531.08092

207.6

[M+NH4]+

550.12202

204.7

[M+K]+

571.05136

203.3

[M+H-H2O]+

515.08546

198.0

[M+HCOO]-

577.08640

207.9

[M+CH3COO]-

591.10205

208.9

[M+Na-2H]-

553.06287

200.2

[M]+

532.08765

206.1

[M]-

532.08875

206.1

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

Chembl388028

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe