PubChemLite - Glycine, n-[4-[[[[5-bromo-4-(4-ethyl-1-naphthalenyl)-4h-1,2,4-triazol-3-yl]thio]acetyl]amino]-3-chlorobenzoyl]-, methyl ester (C26H23BrClN5O4S)

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)NCC(=O)OC)Cl

InChI

InChI=1S/C26H23BrClN5O4S/c1-3-15-9-11-21(18-7-5-4-6-17(15)18)33-25(27)31-32-26(33)38-14-22(34)30-20-10-8-16(12-19(20)28)24(36)29-13-23(35)37-2/h4-12H,3,13-14H2,1-2H3,(H,29,36)(H,30,34)

InChIKey

PZDADVGOPAZYGF-UHFFFAOYSA-N

Compound name

methyl 2-[[4-[[2-[[5-bromo-4-(4-ethylnaphthalen-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]+	616.04152	221.1
[M+Na]+	638.02346	231.3
[M-H]-	614.02696	231.1
[M+NH4]+	633.06806	227.4
[M+K]+	653.99740	217.4
[M+H-H2O]+	598.03150	217.9
[M+HCOO]-	660.03244	229.9
[M+CH3COO]-	674.04809	254.3
[M+Na-2H]-	636.00891	221.8
[M]+	615.03369	248.9
[M]-	615.03479	248.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

616.04152

221.1

[M+Na]+

638.02346

231.3

[M-H]-

614.02696

231.1

[M+NH4]+

633.06806

227.4

[M+K]+

653.99740

217.4

[M+H-H2O]+

598.03150

217.9

[M+HCOO]-

660.03244

229.9

[M+CH3COO]-

674.04809

254.3

[M+Na-2H]-

636.00891

221.8

[M]+

615.03369

248.9

[M]-

615.03479

248.9

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

Glycine, n-[4-[[[[5-bromo-4-(4-ethyl-1-naphthalenyl)-4h-1,2,4-triazol-3-yl]thio]acetyl]amino]-3-chlorobenzoyl]-, methyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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