PubChemLite - 2-[[4-[[2-[[5-bromo-4-(4-cyclopropyl-1-naphthyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chloro-benzoyl]-methyl-amino]acetic acid (C27H23BrClN5O4S)

Structural Information

Molecular Formula

SMILES

CN(CC(=O)O)C(=O)C1=CC(=C(C=C1)NC(=O)CSC2=NN=C(N2C3=CC=C(C4=CC=CC=C43)C5CC5)Br)Cl

InChI

InChI=1S/C27H23BrClN5O4S/c1-33(13-24(36)37)25(38)16-8-10-21(20(29)12-16)30-23(35)14-39-27-32-31-26(28)34(27)22-11-9-17(15-6-7-15)18-4-2-3-5-19(18)22/h2-5,8-12,15H,6-7,13-14H2,1H3,(H,30,35)(H,36,37)

InChIKey

ZVOBQPXHRJKTLC-UHFFFAOYSA-N

Compound name

2-[[4-[[2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chlorobenzoyl]-methylamino]acetic 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	217.4
[M+Na]+	650.02346	227.8
[M-H]-	626.02696	229.4
[M+NH4]+	645.06806	218.9
[M+K]+	665.99740	213.4
[M+H-H2O]+	610.03150	215.6
[M+HCOO]-	672.03244	226.0
[M+CH3COO]-	686.04809	225.6
[M+Na-2H]-	648.00891	217.3
[M]+	627.03369	244.8
[M]-	627.03479	244.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

628.04152

217.4

[M+Na]+

650.02346

227.8

[M-H]-

626.02696

229.4

[M+NH4]+

645.06806

218.9

[M+K]+

665.99740

213.4

[M+H-H2O]+

610.03150

215.6

[M+HCOO]-

672.03244

226.0

[M+CH3COO]-

686.04809

225.6

[M+Na-2H]-

648.00891

217.3

[M]+

627.03369

244.8

[M]-

627.03479

244.8

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

2-[[4-[[2-[[5-bromo-4-(4-cyclopropyl-1-naphthyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chloro-benzoyl]-methyl-amino]acetic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe