PubChemLite - Ethyl 2-[[4-[[2-[[5-bromo-4-(4-cyclopropyl-1-naphthyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chloro-benzoyl]amino]acetate (C28H25BrClN5O4S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)CNC(=O)C1=CC(=C(C=C1)NC(=O)CSC2=NN=C(N2C3=CC=C(C4=CC=CC=C43)C5CC5)Br)Cl

InChI

InChI=1S/C28H25BrClN5O4S/c1-2-39-25(37)14-31-26(38)17-9-11-22(21(30)13-17)32-24(36)15-40-28-34-33-27(29)35(28)23-12-10-18(16-7-8-16)19-5-3-4-6-20(19)23/h3-6,9-13,16H,2,7-8,14-15H2,1H3,(H,31,38)(H,32,36)

InChIKey

NKTGIKBTZXPNHN-UHFFFAOYSA-N

Compound name

ethyl 2-[[4-[[2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chlorobenzoyl]amino]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]+	642.05718	222.6
[M+Na]+	664.03912	233.1
[M-H]-	640.04262	234.4
[M+NH4]+	659.08372	223.8
[M+K]+	680.01306	218.0
[M+H-H2O]+	624.04716	220.4
[M+HCOO]-	686.04810	231.8
[M+CH3COO]-	700.06375	230.5
[M+Na-2H]-	662.02457	222.8
[M]+	641.04935	250.6
[M]-	641.05045	250.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

642.05718

222.6

[M+Na]+

664.03912

233.1

[M-H]-

640.04262

234.4

[M+NH4]+

659.08372

223.8

[M+K]+

680.01306

218.0

[M+H-H2O]+

624.04716

220.4

[M+HCOO]-

686.04810

231.8

[M+CH3COO]-

700.06375

230.5

[M+Na-2H]-

662.02457

222.8

[M]+

641.04935

250.6

[M]-

641.05045

250.6

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

Ethyl 2-[[4-[[2-[[5-bromo-4-(4-cyclopropyl-1-naphthyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chloro-benzoyl]amino]acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe