PubChemLite - 1-piperidinecarboxylic acid, 4-[[4-[[[[5-bromo-4-(4-ethyl-1-naphthalenyl)-4h-1,2,4-triazol-3-yl]thio]acetyl]amino]-3-chlorobenzoyl]amino]-, ethyl ester (C31H32BrClN6O4S)

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)NC5CCN(CC5)C(=O)OCC)Cl

InChI

InChI=1S/C31H32BrClN6O4S/c1-3-19-10-12-26(23-8-6-5-7-22(19)23)39-29(32)36-37-30(39)44-18-27(40)35-25-11-9-20(17-24(25)33)28(41)34-21-13-15-38(16-14-21)31(42)43-4-2/h5-12,17,21H,3-4,13-16,18H2,1-2H3,(H,34,41)(H,35,40)

InChIKey

LTYVILIMQOSSAD-UHFFFAOYSA-N

Compound name

ethyl 4-[[4-[[2-[[5-bromo-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chlorobenzoyl]amino]piperidine-1-carboxylate

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]+	699.11508	238.2
[M+Na]+	721.09702	244.9
[M-H]-	697.10052	248.4
[M+NH4]+	716.14162	239.5
[M+K]+	737.07096	231.5
[M+H-H2O]+	681.10506	234.0
[M+HCOO]-	743.10600	241.5
[M+CH3COO]-	757.12165	243.9
[M+Na-2H]-	719.08247	236.3
[M]+	698.10725	261.9
[M]-	698.10835	261.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

699.11508

238.2

[M+Na]+

721.09702

244.9

[M-H]-

697.10052

248.4

[M+NH4]+

716.14162

239.5

[M+K]+

737.07096

231.5

[M+H-H2O]+

681.10506

234.0

[M+HCOO]-

743.10600

241.5

[M+CH3COO]-

757.12165

243.9

[M+Na-2H]-

719.08247

236.3

[M]+

698.10725

261.9

[M]-

698.10835

261.9

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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