PubChemLite - Chembl232524 (C19H19ClN6O5S2)

Structural Information

Molecular Formula

SMILES

COC(=O)CSC1=NN=C(N1NC(=O)C2=CC=C(C=C2)Cl)CC3=CSC(=N3)NCCC(=O)O

InChI

InChI=1S/C19H19ClN6O5S2/c1-31-16(29)10-33-19-24-23-14(8-13-9-32-18(22-13)21-7-6-15(27)28)26(19)25-17(30)11-2-4-12(20)5-3-11/h2-5,9H,6-8,10H2,1H3,(H,21,22)(H,25,30)(H,27,28)

InChIKey

PEIFTZAJJRCFLD-UHFFFAOYSA-N

Compound name

3-[[4-[[4-[(4-chlorobenzoyl)amino]-5-(2-methoxy-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]+	511.06198	208.8
[M+Na]+	533.04392	216.2
[M-H]-	509.04742	214.3
[M+NH4]+	528.08852	214.2
[M+K]+	549.01786	210.1
[M+H-H2O]+	493.05196	201.4
[M+HCOO]-	555.05290	215.4
[M+CH3COO]-	569.06855	235.7
[M+Na-2H]-	531.02937	205.7
[M]+	510.05415	218.6
[M]-	510.05525	218.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.06198

208.8

[M+Na]+

533.04392

216.2

[M-H]-

509.04742

214.3

[M+NH4]+

528.08852

214.2

[M+K]+

549.01786

210.1

[M+H-H2O]+

493.05196

201.4

[M+HCOO]-

555.05290

215.4

[M+CH3COO]-

569.06855

235.7

[M+Na-2H]-

531.02937

205.7

[M]+

510.05415

218.6

[M]-

510.05525

218.6

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

Chembl232524

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe