PubChemLite - Schembl4346919 (C27H32F3N5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H32F3N5/c1-17(2)23-33-22-13-16-35(25-21(27(28,29)30)7-6-14-31-25)15-12-20(22)24(34-23)32-19-10-8-18(9-11-19)26(3,4)5/h6-11,14,17H,12-13,15-16H2,1-5H3,(H,32,33,34)

InChIKey

KJNMKUGTDFIAPJ-UHFFFAOYSA-N

Compound name

N-(4-tert-butylphenyl)-2-propan-2-yl-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]+	484.26828	219.3
[M+Na]+	506.25022	225.1
[M-H]-	482.25372	221.8
[M+NH4]+	501.29482	222.2
[M+K]+	522.22416	222.0
[M+H-H2O]+	466.25826	204.3
[M+HCOO]-	528.25920	225.7
[M+CH3COO]-	542.27485	242.4
[M+Na-2H]-	504.23567	220.1
[M]+	483.26045	212.0
[M]-	483.26155	212.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.26828

219.3

[M+Na]+

506.25022

225.1

[M-H]-

482.25372

221.8

[M+NH4]+

501.29482

222.2

[M+K]+

522.22416

222.0

[M+H-H2O]+

466.25826

204.3

[M+HCOO]-

528.25920

225.7

[M+CH3COO]-

542.27485

242.4

[M+Na-2H]-

504.23567

220.1

[M]+

483.26045

212.0

[M]-

483.26155

212.0

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

Schembl4346919

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe