PubChemLite - Nvp-bhg712 (C26H20F3N7O)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1)C(=O)NC2=CC=CC(=C2)C(F)(F)F)NC3=C4C=NN(C4=NC(=N3)C5=CN=CC=C5)C

InChI

InChI=1S/C26H20F3N7O/c1-15-8-9-16(25(37)32-19-7-3-6-18(12-19)26(27,28)29)11-21(15)33-23-20-14-31-36(2)24(20)35-22(34-23)17-5-4-10-30-13-17/h3-14H,1-2H3,(H,32,37)(H,33,34,35)

InChIKey

ZCCPLJOKGAACRT-UHFFFAOYSA-N

Compound name

4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide

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]+	504.17543	221.2
[M+Na]+	526.15737	230.9
[M-H]-	502.16087	226.2
[M+NH4]+	521.20197	222.8
[M+K]+	542.13131	220.7
[M+H-H2O]+	486.16541	205.1
[M+HCOO]-	548.16635	235.0
[M+CH3COO]-	562.18200	227.2
[M+Na-2H]-	524.14282	224.1
[M]+	503.16760	220.1
[M]-	503.16870	220.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.17543

221.2

[M+Na]+

526.15737

230.9

[M-H]-

502.16087

226.2

[M+NH4]+

521.20197

222.8

[M+K]+

542.13131

220.7

[M+H-H2O]+

486.16541

205.1

[M+HCOO]-

548.16635

235.0

[M+CH3COO]-

562.18200

227.2

[M+Na-2H]-

524.14282

224.1

[M]+

503.16760

220.1

[M]-

503.16870

220.1

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

Nvp-bhg712

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe