PubChemLite - Jnj-38893777 (C26H26F6N6)

Structural Information

Molecular Formula

SMILES

C1CCN(CC1)C2=NC3=C(CCN(CC3)C4=C(C=CC=N4)C(F)(F)F)C(=N2)NC5=CC=C(C=C5)C(F)(F)F

InChI

InChI=1S/C26H26F6N6/c27-25(28,29)17-6-8-18(9-7-17)34-22-19-10-15-37(23-20(26(30,31)32)5-4-12-33-23)16-11-21(19)35-24(36-22)38-13-2-1-3-14-38/h4-9,12H,1-3,10-11,13-16H2,(H,34,35,36)

InChIKey

MRHHSXHMRZMNIM-UHFFFAOYSA-N

Compound name

2-piperidin-1-yl-N-[4-(trifluoromethyl)phenyl]-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]+	537.21962	224.7
[M+Na]+	559.20156	230.1
[M-H]-	535.20506	224.3
[M+NH4]+	554.24616	223.4
[M+K]+	575.17550	224.3
[M+H-H2O]+	519.20960	204.8
[M+HCOO]-	581.21054	225.2
[M+CH3COO]-	595.22619	226.6
[M+Na-2H]-	557.18701	224.7
[M]+	536.21179	209.2
[M]-	536.21289	209.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.21962

224.7

[M+Na]+

559.20156

230.1

[M-H]-

535.20506

224.3

[M+NH4]+

554.24616

223.4

[M+K]+

575.17550

224.3

[M+H-H2O]+

519.20960

204.8

[M+HCOO]-

581.21054

225.2

[M+CH3COO]-

595.22619

226.6

[M+Na-2H]-

557.18701

224.7

[M]+

536.21179

209.2

[M]-

536.21289

209.2

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

Jnj-38893777

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe