PubChemLite - .beta.-alanine, n-[4-[[[[5-bromo-4-(4-cyclopropyl-1-naphthalenyl)-4h-1,2,4-triazol-3-yl]thio]acetyl]amino]-3-chlorobenzoyl]- (C27H23BrClN5O4S)

Structural Information

Molecular Formula

SMILES

C1CC1C2=CC=C(C3=CC=CC=C23)N4C(=NN=C4Br)SCC(=O)NC5=C(C=C(C=C5)C(=O)NCCC(=O)O)Cl

InChI

InChI=1S/C27H23BrClN5O4S/c28-26-32-33-27(34(26)22-10-8-17(15-5-6-15)18-3-1-2-4-19(18)22)39-14-23(35)31-21-9-7-16(13-20(21)29)25(38)30-12-11-24(36)37/h1-4,7-10,13,15H,5-6,11-12,14H2,(H,30,38)(H,31,35)(H,36,37)

InChIKey

NDPPJECSCUQPPP-UHFFFAOYSA-N

Compound name

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

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]+	628.04152	216.1
[M+Na]+	650.02346	226.4
[M-H]-	626.02696	226.9
[M+NH4]+	645.06806	217.1
[M+K]+	665.99740	210.9
[M+H-H2O]+	610.03150	214.5
[M+HCOO]-	672.03244	224.4
[M+CH3COO]-	686.04809	223.9
[M+Na-2H]-	648.00891	216.7
[M]+	627.03369	242.4
[M]-	627.03479	242.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

628.04152

216.1

[M+Na]+

650.02346

226.4

[M-H]-

626.02696

226.9

[M+NH4]+

645.06806

217.1

[M+K]+

665.99740

210.9

[M+H-H2O]+

610.03150

214.5

[M+HCOO]-

672.03244

224.4

[M+CH3COO]-

686.04809

223.9

[M+Na-2H]-

648.00891

216.7

[M]+

627.03369

242.4

[M]-

627.03479

242.4

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]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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