PubChemLite - Ethyl 2-[[4-[[2-[[5-bromo-4-(4-ethyl-1-naphthyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chloro-benzoyl]-methyl-amino]acetate (C28H27BrClN5O4S)

Structural Information

Molecular Formula

SMILES

CCC1=CC=C(C2=CC=CC=C12)N3C(=NN=C3Br)SCC(=O)NC4=C(C=C(C=C4)C(=O)N(C)CC(=O)OCC)Cl

InChI

InChI=1S/C28H27BrClN5O4S/c1-4-17-11-13-23(20-9-7-6-8-19(17)20)35-27(29)32-33-28(35)40-16-24(36)31-22-12-10-18(14-21(22)30)26(38)34(3)15-25(37)39-5-2/h6-14H,4-5,15-16H2,1-3H3,(H,31,36)

InChIKey

NOYRVCXXXAZQCK-UHFFFAOYSA-N

Compound name

ethyl 2-[[4-[[2-[[5-bromo-4-(4-ethylnaphthalen-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]+	644.07283	229.4
[M+Na]+	666.05477	238.7
[M-H]-	642.05827	240.3
[M+NH4]+	661.09937	235.2
[M+K]+	682.02871	225.9
[M+H-H2O]+	626.06281	225.7
[M+HCOO]-	688.06375	237.9
[M+CH3COO]-	702.07940	262.1
[M+Na-2H]-	664.04022	228.6
[M]+	643.06500	258.8
[M]-	643.06610	258.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

644.07283

229.4

[M+Na]+

666.05477

238.7

[M-H]-

642.05827

240.3

[M+NH4]+

661.09937

235.2

[M+K]+

682.02871

225.9

[M+H-H2O]+

626.06281

225.7

[M+HCOO]-

688.06375

237.9

[M+CH3COO]-

702.07940

262.1

[M+Na-2H]-

664.04022

228.6

[M]+

643.06500

258.8

[M]-

643.06610

258.8

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-ethyl-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

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