PubChemLite - Erk-in-3 (C22H25ClFN7O2)

Structural Information

Molecular Formula

SMILES

CC1=CN=C(N=C1N2C=C(N=C2)C(=O)N[C@H](CN)C3=CC(=CC(=C3)Cl)F)NC4CCOCC4

InChI

InChI=1S/C22H25ClFN7O2/c1-13-10-26-22(28-17-2-4-33-5-3-17)30-20(13)31-11-19(27-12-31)21(32)29-18(9-25)14-6-15(23)8-16(24)7-14/h6-8,10-12,17-18H,2-5,9,25H2,1H3,(H,29,32)(H,26,28,30)/t18-/m1/s1

InChIKey

PWHIUQBBGPGFFV-GOSISDBHSA-N

Compound name

N-[(1S)-2-amino-1-(3-chloro-5-fluorophenyl)ethyl]-1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxamide

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]+	474.18150	212.1
[M+Na]+	496.16344	216.7
[M-H]-	472.16694	218.4
[M+NH4]+	491.20804	214.0
[M+K]+	512.13738	210.4
[M+H-H2O]+	456.17148	198.3
[M+HCOO]-	518.17242	221.8
[M+CH3COO]-	532.18807	217.6
[M+Na-2H]-	494.14889	209.9
[M]+	473.17367	209.5
[M]-	473.17477	209.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.18150

212.1

[M+Na]+

496.16344

216.7

[M-H]-

472.16694

218.4

[M+NH4]+

491.20804

214.0

[M+K]+

512.13738

210.4

[M+H-H2O]+

456.17148

198.3

[M+HCOO]-

518.17242

221.8

[M+CH3COO]-

532.18807

217.6

[M+Na-2H]-

494.14889

209.9

[M]+

473.17367

209.5

[M]-

473.17477

209.5

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

Erk-in-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe