PubChemLite - Ksq-4279 (C27H25F3N8O)

Structural Information

Molecular Formula

SMILES

CC(C)N1C=C(N=C1C2=CC=C(C=C2)CN3C4=NC(=NC=C4C=N3)C5=C(N=CN=C5OC)C6CC6)C(F)(F)F

InChI

InChI=1S/C27H25F3N8O/c1-15(2)37-13-20(27(28,29)30)35-24(37)18-6-4-16(5-7-18)12-38-25-19(11-34-38)10-31-23(36-25)21-22(17-8-9-17)32-14-33-26(21)39-3/h4-7,10-11,13-15,17H,8-9,12H2,1-3H3

InChIKey

KCBWAFJCKVKYHO-UHFFFAOYSA-N

Compound name

6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine

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]+	535.21758	225.4
[M+Na]+	557.19952	238.4
[M+NH4]+	552.24412	227.6
[M+K]+	573.17346	237.1
[M-H]-	533.20302	231.4
[M+Na-2H]-	555.18497	233.0
[M]+	534.20975	229.7
[M]-	534.21085	229.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.21758

225.4

[M+Na]+

557.19952

238.4

[M+NH4]+

552.24412

227.6

[M+K]+

573.17346

237.1

[M-H]-

533.20302

231.4

[M+Na-2H]-

555.18497

233.0

[M]+

534.20975

229.7

[M]-

534.21085

229.7

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

Ksq-4279

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe