PubChemLite - Chembl244336 (C20H21ClN8O5S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C(=O)NN2C(=NN=C2SCC(=O)NNC(=O)CCl)CC3=CSC(=N3)NCCC(=O)O

InChI

InChI=1S/C20H21ClN8O5S2/c21-9-15(30)25-26-16(31)11-36-20-27-24-14(29(20)28-18(34)12-4-2-1-3-5-12)8-13-10-35-19(23-13)22-7-6-17(32)33/h1-5,10H,6-9,11H2,(H,22,23)(H,25,30)(H,26,31)(H,28,34)(H,32,33)

InChIKey

HREZNQKDYUBSEM-UHFFFAOYSA-N

Compound name

3-[[4-[[4-benzamido-5-[2-[2-(2-chloroacetyl)hydrazinyl]-2-oxoethyl]sulfanyl-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]+	553.08378	214.7
[M+Na]+	575.06572	218.7
[M-H]-	551.06922	219.8
[M+NH4]+	570.11032	217.4
[M+K]+	591.03966	213.0
[M+H-H2O]+	535.07376	206.6
[M+HCOO]-	597.07470	222.2
[M+CH3COO]-	611.09035	246.7
[M+Na-2H]-	573.05117	214.3
[M]+	552.07595	221.7
[M]-	552.07705	221.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.08378

214.7

[M+Na]+

575.06572

218.7

[M-H]-

551.06922

219.8

[M+NH4]+

570.11032

217.4

[M+K]+

591.03966

213.0

[M+H-H2O]+

535.07376

206.6

[M+HCOO]-

597.07470

222.2

[M+CH3COO]-

611.09035

246.7

[M+Na-2H]-

573.05117

214.3

[M]+

552.07595

221.7

[M]-

552.07705

221.7

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

Chembl244336

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe