PubChemLite - Biib068 (C23H29N7O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)C2=NC(=NC=C2)NC3=CN(N=C3)C)CNC(=O)N4CC(C4)OC(C)C

InChI

InChI=1S/C23H29N7O2/c1-15(2)32-20-13-30(14-20)23(31)25-10-18-6-5-17(9-16(18)3)21-7-8-24-22(28-21)27-19-11-26-29(4)12-19/h5-9,11-12,15,20H,10,13-14H2,1-4H3,(H,25,31)(H,24,27,28)

InChIKey

BMWMKGNVAMXXCH-UHFFFAOYSA-N

Compound name

N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-3-propan-2-yloxyazetidine-1-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]+	436.24556	208.1
[M+Na]+	458.22750	215.3
[M+NH4]+	453.27210	207.9
[M+K]+	474.20144	213.4
[M-H]-	434.23100	209.5
[M+Na-2H]-	456.21295	212.3
[M]+	435.23773	208.0
[M]-	435.23883	208.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

436.24556

208.1

[M+Na]+

458.22750

215.3

[M+NH4]+

453.27210

207.9

[M+K]+

474.20144

213.4

[M-H]-

434.23100

209.5

[M+Na-2H]-

456.21295

212.3

[M]+

435.23773

208.0

[M]-

435.23883

208.0

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

Biib068

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe