PubChemLite - Chembl440972 (C23H19N7O6S2)

Structural Information

Molecular Formula

SMILES

COC(=O)CSC1=NN=C(N1NC(=O)C2=CC(=CC=C2)[N+](=O)[O-])CC3=CSC(=N3)NC(=O)C4=CC=CC=C4

InChI

InChI=1S/C23H19N7O6S2/c1-36-19(31)13-38-23-27-26-18(29(23)28-21(33)15-8-5-9-17(10-15)30(34)35)11-16-12-37-22(24-16)25-20(32)14-6-3-2-4-7-14/h2-10,12H,11,13H2,1H3,(H,28,33)(H,24,25,32)

InChIKey

RLGPQJKMRUKZQP-UHFFFAOYSA-N

Compound name

methyl 2-[[5-[(2-benzamido-1,3-thiazol-4-yl)methyl]-4-[(3-nitrobenzoyl)amino]-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]+	554.09108	218.9
[M+Na]+	576.07302	222.2
[M-H]-	552.07652	228.1
[M+NH4]+	571.11762	220.0
[M+K]+	592.04696	212.6
[M+H-H2O]+	536.08106	213.3
[M+HCOO]-	598.08200	231.5
[M+CH3COO]-	612.09765	239.7
[M+Na-2H]-	574.05847	221.4
[M]+	553.08325	222.2
[M]-	553.08435	222.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

554.09108

218.9

[M+Na]+

576.07302

222.2

[M-H]-

552.07652

228.1

[M+NH4]+

571.11762

220.0

[M+K]+

592.04696

212.6

[M+H-H2O]+

536.08106

213.3

[M+HCOO]-

598.08200

231.5

[M+CH3COO]-

612.09765

239.7

[M+Na-2H]-

574.05847

221.4

[M]+

553.08325

222.2

[M]-

553.08435

222.2

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

Chembl440972

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe