PubChemLite - Chembl1290704 (C24H26F3N5)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC=C(C=C1)NC2=NC=NC3=C2CCN(CC3)C4=C(C=CC=N4)C(F)(F)F

InChI

InChI=1S/C24H26F3N5/c1-23(2,3)16-6-8-17(9-7-16)31-21-18-10-13-32(14-11-20(18)29-15-30-21)22-19(24(25,26)27)5-4-12-28-22/h4-9,12,15H,10-11,13-14H2,1-3H3,(H,29,30,31)

InChIKey

HUWDXCSRDAPMOC-UHFFFAOYSA-N

Compound name

N-(4-tert-butylphenyl)-7-[3-(trifluoromethyl)pyridin-2-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine

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]+	442.22130	207.9
[M+Na]+	464.20324	214.4
[M-H]-	440.20674	210.4
[M+NH4]+	459.24784	212.2
[M+K]+	480.17718	211.0
[M+H-H2O]+	424.21128	192.9
[M+HCOO]-	486.21222	216.2
[M+CH3COO]-	500.22787	213.4
[M+Na-2H]-	462.18869	211.6
[M]+	441.21347	199.8
[M]-	441.21457	199.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.22130

207.9

[M+Na]+

464.20324

214.4

[M-H]-

440.20674

210.4

[M+NH4]+

459.24784

212.2

[M+K]+

480.17718

211.0

[M+H-H2O]+

424.21128

192.9

[M+HCOO]-

486.21222

216.2

[M+CH3COO]-

500.22787

213.4

[M+Na-2H]-

462.18869

211.6

[M]+

441.21347

199.8

[M]-

441.21457

199.8

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

Chembl1290704

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe