PubChemLite - Tng348 (C27H23F6N9O)

Structural Information

Molecular Formula

SMILES

CN1C=C(N=C1C2=CC=C(C=C2)CN3C4=NC(=NC=C4N(C3=N)CC(F)(F)F)C5=C(N=CN=C5OC)C6CC6)C(F)(F)F

InChI

InChI=1S/C27H23F6N9O/c1-40-11-18(27(31,32)33)38-22(40)16-5-3-14(4-6-16)10-41-23-17(42(25(41)34)12-26(28,29)30)9-35-21(39-23)19-20(15-7-8-15)36-13-37-24(19)43-2/h3-6,9,11,13,15,34H,7-8,10,12H2,1-2H3

InChIKey

NKGSHRLGUQURMS-UHFFFAOYSA-N

Compound name

2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(2,2,2-trifluoroethyl)purin-8-imine

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]+	604.20028	250.1
[M+Na]+	626.18222	263.6
[M-H]-	602.18572	252.2
[M+NH4]+	621.22682	243.0
[M+K]+	642.15616	248.8
[M+H-H2O]+	586.19026	234.2
[M+HCOO]-	648.19120	256.4
[M+CH3COO]-	662.20685	252.8
[M+Na-2H]-	624.16767	245.2
[M]+	603.19245	250.7
[M]-	603.19355	250.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

604.20028

250.1

[M+Na]+

626.18222

263.6

[M-H]-

602.18572

252.2

[M+NH4]+

621.22682

243.0

[M+K]+

642.15616

248.8

[M+H-H2O]+

586.19026

234.2

[M+HCOO]-

648.19120

256.4

[M+CH3COO]-

662.20685

252.8

[M+Na-2H]-

624.16767

245.2

[M]+

603.19245

250.7

[M]-

603.19355

250.7

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

Tng348

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe