PubChemLite - Schembl6266718 (C26H23N7O2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1)N2C3=NC=NC(=C3C=N2)NC(=O)NC4=CC=C(C=C4)OCC5=CC=CC=N5)C

InChI

InChI=1S/C26H23N7O2/c1-17-6-11-23(18(2)13-17)33-25-22(14-30-33)24(28-16-29-25)32-26(34)31-19-7-9-21(10-8-19)35-15-20-5-3-4-12-27-20/h3-14,16H,15H2,1-2H3,(H2,28,29,31,32,34)

InChIKey

QOZIUBMZGMFSCW-UHFFFAOYSA-N

Compound name

1-[1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-3-[4-(pyridin-2-ylmethoxy)phenyl]urea

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]+	466.19858	211.7
[M+Na]+	488.18052	219.7
[M-H]-	464.18402	220.0
[M+NH4]+	483.22512	214.5
[M+K]+	504.15446	211.2
[M+H-H2O]+	448.18856	197.4
[M+HCOO]-	510.18950	230.5
[M+CH3COO]-	524.20515	218.9
[M+Na-2H]-	486.16597	216.5
[M]+	465.19075	214.5
[M]-	465.19185	214.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.19858

211.7

[M+Na]+

488.18052

219.7

[M-H]-

464.18402

220.0

[M+NH4]+

483.22512

214.5

[M+K]+

504.15446

211.2

[M+H-H2O]+

448.18856

197.4

[M+HCOO]-

510.18950

230.5

[M+CH3COO]-

524.20515

218.9

[M+Na-2H]-

486.16597

216.5

[M]+

465.19075

214.5

[M]-

465.19185

214.5

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

Schembl6266718

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe