PubChemLite - Ethyl 2-[[4-[[2-[[5-bromo-4-(4-cyclopropyl-1-naphthyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chloro-benzoyl]-methyl-amino]acetate (C29H27BrClN5O4S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H27BrClN5O4S/c1-3-40-26(38)15-35(2)27(39)18-10-12-23(22(31)14-18)32-25(37)16-41-29-34-33-28(30)36(29)24-13-11-19(17-8-9-17)20-6-4-5-7-21(20)24/h4-7,10-14,17H,3,8-9,15-16H2,1-2H3,(H,32,37)

InChIKey

ZAYIAMVLQYLMMG-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]-methylamino]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]+	656.07283	227.5
[M+Na]+	678.05477	237.5
[M-H]-	654.05827	240.3
[M+NH4]+	673.09937	228.6
[M+K]+	694.02871	223.5
[M+H-H2O]+	638.06281	225.0
[M+HCOO]-	700.06375	236.7
[M+CH3COO]-	714.07940	235.4
[M+Na-2H]-	676.04022	226.6
[M]+	655.06500	256.8
[M]-	655.06610	256.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

656.07283

227.5

[M+Na]+

678.05477

237.5

[M-H]-

654.05827

240.3

[M+NH4]+

673.09937

228.6

[M+K]+

694.02871

223.5

[M+H-H2O]+

638.06281

225.0

[M+HCOO]-

700.06375

236.7

[M+CH3COO]-

714.07940

235.4

[M+Na-2H]-

676.04022

226.6

[M]+

655.06500

256.8

[M]-

655.06610

256.8

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]-methyl-amino]acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe