Chembl3526981 (C31H39FN6O3)

Structural Information

Molecular Formula

SMILES

C[C@@](C1=CC=C(C=C1)F)(C(=O)N2CCCC2)N3C=C(N=C3)NC(=O)[C@@H](CCCC4=CC=CC=C4)NC(=O)C(C)(C)N

InChI

InChI=1S/C31H39FN6O3/c1-30(2,33)28(40)35-25(13-9-12-22-10-5-4-6-11-22)27(39)36-26-20-38(21-34-26)31(3,23-14-16-24(32)17-15-23)29(41)37-18-7-8-19-37/h4-6,10-11,14-17,20-21,25H,7-9,12-13,18-19,33H2,1-3H3,(H,35,40)(H,36,39)/t25-,31-/m1/s1

InChIKey

WIMUBYAUCCQWLQ-OOWIMERYSA-N

Compound name

(2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-[1-[(2R)-2-(4-fluorophenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]imidazol-4-yl]-5-phenylpentanamide

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]+	563.314036	229.9
[M+Na]+	585.295978	227.6
[M-H]-	561.299484	236.6
[M+NH4]+	580.340583	231.0
[M+K]+	601.269918	223.9
[M+H-H2O]+	545.304020	218.1
[M+HCOO]-	607.304961	241.4
[M+CH3COO]-	621.320611	257.9
[M+Na-2H]-	583.281426	226.1
[M]+	562.30621142	225.5
[M]-	562.30730858	225.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.314036

229.9

[M+Na]+

585.295978

227.6

[M-H]-

561.299484

236.6

[M+NH4]+

580.340583

231.0

[M+K]+

601.269918

223.9

[M+H-H2O]+

545.304020

218.1

[M+HCOO]-

607.304961

241.4

[M+CH3COO]-

621.320611

257.9

[M+Na-2H]-

583.281426

226.1

[M]+

562.30621142

225.5

[M]-

562.30730858

225.5

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

Chembl3526981

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe