PubChemLite - .beta.-alanine, n-[4-[[[[5-bromo-4-(4-cyclopropyl-1-naphthalenyl)-4h-1,2,4-triazol-3-yl]thio]acetyl]amino]-3-chlorobenzoyl]-, ethyl ester (C29H27BrClN5O4S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)CCNC(=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/c1-2-40-26(38)13-14-32-27(39)18-9-11-23(22(31)15-18)33-25(37)16-41-29-35-34-28(30)36(29)24-12-10-19(17-7-8-17)20-5-3-4-6-21(20)24/h3-6,9-12,15,17H,2,7-8,13-14,16H2,1H3,(H,32,39)(H,33,37)

InChIKey

SBAFDVMAASPJNH-UHFFFAOYSA-N

Compound name

ethyl 3-[[4-[[2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chlorobenzoyl]amino]propanoate

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	226.2
[M+Na]+	678.05477	236.2
[M-H]-	654.05827	237.8
[M+NH4]+	673.09937	226.8
[M+K]+	694.02871	221.0
[M+H-H2O]+	638.06281	223.8
[M+HCOO]-	700.06375	235.1
[M+CH3COO]-	714.07940	233.7
[M+Na-2H]-	676.04022	226.0
[M]+	655.06500	254.4
[M]-	655.06610	254.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

656.07283

226.2

[M+Na]+

678.05477

236.2

[M-H]-

654.05827

237.8

[M+NH4]+

673.09937

226.8

[M+K]+

694.02871

221.0

[M+H-H2O]+

638.06281

223.8

[M+HCOO]-

700.06375

235.1

[M+CH3COO]-

714.07940

233.7

[M+Na-2H]-

676.04022

226.0

[M]+

655.06500

254.4

[M]-

655.06610

254.4

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

.beta.-alanine, n-[4-[[[[5-bromo-4-(4-cyclopropyl-1-naphthalenyl)-4h-1,2,4-triazol-3-yl]thio]acetyl]amino]-3-chlorobenzoyl]-, ethyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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