PubChemLite - Bms-962212 (C32H28ClFN8O5)

Structural Information

Molecular Formula

SMILES

CN1CCN(C(=O)C1)C2=CC=CC3=C2CCN([C@@H]3C(=O)NC4=CC=C(C=C4)C(=O)O)C(=O)/C=C/C5=C(C=CC(=C5F)Cl)N6C=NN=N6

InChI

InChI=1S/C32H28ClFN8O5/c1-39-15-16-40(28(44)17-39)25-4-2-3-22-21(25)13-14-41(30(22)31(45)36-20-7-5-19(6-8-20)32(46)47)27(43)12-9-23-26(42-18-35-37-38-42)11-10-24(33)29(23)34/h2-12,18,30H,13-17H2,1H3,(H,36,45)(H,46,47)/b12-9+/t30-/m0/s1

InChIKey

WYFCZWSWFGJODV-MIANJLSGSA-N

Compound name

4-[[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-(4-methyl-2-oxopiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic 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]+	659.19283	249.5
[M+Na]+	681.17477	253.5
[M-H]-	657.17827	254.5
[M+NH4]+	676.21937	241.4
[M+K]+	697.14871	244.6
[M+H-H2O]+	641.18281	233.3
[M+HCOO]-	703.18375	247.5
[M+CH3COO]-	717.19940	250.1
[M+Na-2H]-	679.16022	242.1
[M]+	658.18500	246.8
[M]-	658.18610	246.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

659.19283

249.5

[M+Na]+

681.17477

253.5

[M-H]-

657.17827

254.5

[M+NH4]+

676.21937

241.4

[M+K]+

697.14871

244.6

[M+H-H2O]+

641.18281

233.3

[M+HCOO]-

703.18375

247.5

[M+CH3COO]-

717.19940

250.1

[M+Na-2H]-

679.16022

242.1

[M]+

658.18500

246.8

[M]-

658.18610

246.8

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

Bms-962212

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe