PubChemLite - Chembl1289933 (C23H22F6N6)

Structural Information

Molecular Formula

SMILES

CC(C)C1=NC2=C(CCN(CC2)C3=C(C=CC=N3)C(F)(F)F)C(=N1)NC4=NC=C(C=C4)C(F)(F)F

InChI

InChI=1S/C23H22F6N6/c1-13(2)19-32-17-8-11-35(21-16(23(27,28)29)4-3-9-30-21)10-7-15(17)20(34-19)33-18-6-5-14(12-31-18)22(24,25)26/h3-6,9,12-13H,7-8,10-11H2,1-2H3,(H,31,32,33,34)

InChIKey

NACDTTPBPBGLSZ-UHFFFAOYSA-N

Compound name

2-propan-2-yl-7-[3-(trifluoromethyl)pyridin-2-yl]-N-[5-(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]+	497.18828	211.7
[M+Na]+	519.17022	219.6
[M-H]-	495.17372	210.0
[M+NH4]+	514.21482	212.8
[M+K]+	535.14416	215.5
[M+H-H2O]+	479.17826	193.6
[M+HCOO]-	541.17920	215.3
[M+CH3COO]-	555.19485	215.7
[M+Na-2H]-	517.15567	213.2
[M]+	496.18045	200.9
[M]-	496.18155	200.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.18828

211.7

[M+Na]+

519.17022

219.6

[M-H]-

495.17372

210.0

[M+NH4]+

514.21482

212.8

[M+K]+

535.14416

215.5

[M+H-H2O]+

479.17826

193.6

[M+HCOO]-

541.17920

215.3

[M+CH3COO]-

555.19485

215.7

[M+Na-2H]-

517.15567

213.2

[M]+

496.18045

200.9

[M]-

496.18155

200.9

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

Chembl1289933

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe