PubChemLite - 2-[[4-[[2-[[5-bromo-4-(4-cyclopropyl-1-naphthyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chloro-benzoyl]amino]acetic acid (C26H21BrClN5O4S)

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)NCC(=O)O)Cl

InChI

InChI=1S/C26H21BrClN5O4S/c27-25-31-32-26(33(25)21-10-8-16(14-5-6-14)17-3-1-2-4-18(17)21)38-13-22(34)30-20-9-7-15(11-19(20)28)24(37)29-12-23(35)36/h1-4,7-11,14H,5-6,12-13H2,(H,29,37)(H,30,34)(H,35,36)

InChIKey

PCLJSVHBUSHTIJ-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]amino]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]+	614.02588	212.5
[M+Na]+	636.00782	223.4
[M-H]-	612.01132	223.5
[M+NH4]+	631.05242	214.1
[M+K]+	651.98176	207.9
[M+H-H2O]+	596.01586	211.1
[M+HCOO]-	658.01680	221.1
[M+CH3COO]-	672.03245	220.8
[M+Na-2H]-	633.99327	213.5
[M]+	613.01805	238.7
[M]-	613.01915	238.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

614.02588

212.5

[M+Na]+

636.00782

223.4

[M-H]-

612.01132

223.5

[M+NH4]+

631.05242

214.1

[M+K]+

651.98176

207.9

[M+H-H2O]+

596.01586

211.1

[M+HCOO]-

658.01680

221.1

[M+CH3COO]-

672.03245

220.8

[M+Na-2H]-

633.99327

213.5

[M]+

613.01805

238.7

[M]-

613.01915

238.7

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]amino]acetic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe