PubChemLite - .beta.-alanine, n-[4-[[[[5-bromo-4-(4-ethyl-1-naphthalenyl)-4h-1,2,4-triazol-3-yl]thio]acetyl]amino]-3-chlorobenzoyl]-, ethyl ester (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)NCCC(=O)OCC)Cl

InChI

InChI=1S/C28H27BrClN5O4S/c1-3-17-10-12-23(20-8-6-5-7-19(17)20)35-27(29)33-34-28(35)40-16-24(36)32-22-11-9-18(15-21(22)30)26(38)31-14-13-25(37)39-4-2/h5-12,15H,3-4,13-14,16H2,1-2H3,(H,31,38)(H,32,36)

InChIKey

RKVNHSAVQQJEGN-UHFFFAOYSA-N

Compound name

ethyl 3-[[4-[[2-[[5-bromo-4-(4-ethylnaphthalen-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]+	644.07283	229.1
[M+Na]+	666.05477	238.3
[M-H]-	642.05827	238.6
[M+NH4]+	661.09937	234.2
[M+K]+	682.02871	224.2
[M+H-H2O]+	626.06281	225.4
[M+HCOO]-	688.06375	237.1
[M+CH3COO]-	702.07940	259.4
[M+Na-2H]-	664.04022	228.9
[M]+	643.06500	257.3
[M]-	643.06610	257.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

644.07283

229.1

[M+Na]+

666.05477

238.3

[M-H]-

642.05827

238.6

[M+NH4]+

661.09937

234.2

[M+K]+

682.02871

224.2

[M+H-H2O]+

626.06281

225.4

[M+HCOO]-

688.06375

237.1

[M+CH3COO]-

702.07940

259.4

[M+Na-2H]-

664.04022

228.9

[M]+

643.06500

257.3

[M]-

643.06610

257.3

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-ethyl-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

Literature stripe

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