PubChemLite - Chembl388906 (C23H20N6O4S2)

Structural Information

Molecular Formula

SMILES

COC(=O)CSC1=NN=C(N1NC(=O)C2=CC=CC=C2)CC3=CSC(=N3)NC(=O)C4=CC=CC=C4

InChI

InChI=1S/C23H20N6O4S2/c1-33-19(30)14-35-23-27-26-18(29(23)28-21(32)16-10-6-3-7-11-16)12-17-13-34-22(24-17)25-20(31)15-8-4-2-5-9-15/h2-11,13H,12,14H2,1H3,(H,28,32)(H,24,25,31)

InChIKey

OQUITAZKWLLMFX-UHFFFAOYSA-N

Compound name

methyl 2-[[4-benzamido-5-[(2-benzamido-1,3-thiazol-4-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate

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]+	509.10603	213.1
[M+Na]+	531.08797	220.2
[M-H]-	507.09147	222.5
[M+NH4]+	526.13257	217.9
[M+K]+	547.06191	214.0
[M+H-H2O]+	491.09601	204.1
[M+HCOO]-	553.09695	225.7
[M+CH3COO]-	567.11260	220.5
[M+Na-2H]-	529.07342	211.5
[M]+	508.09820	219.9
[M]-	508.09930	219.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.10603

213.1

[M+Na]+

531.08797

220.2

[M-H]-

507.09147

222.5

[M+NH4]+

526.13257

217.9

[M+K]+

547.06191

214.0

[M+H-H2O]+

491.09601

204.1

[M+HCOO]-

553.09695

225.7

[M+CH3COO]-

567.11260

220.5

[M+Na-2H]-

529.07342

211.5

[M]+

508.09820

219.9

[M]-

508.09930

219.9

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

Chembl388906

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe