PubChemLite - Chembl1188886 (C27H28ClF3N6O2)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1(C2=CC(=C(C=C2)Cl)C(F)(F)F)O)CCCCN3C=NC4=C3N=C(NC4=O)NC5=CC=CC=C5

InChI

InChI=1S/C27H28ClF3N6O2/c28-21-9-8-18(16-20(21)27(29,30)31)26(39)10-14-36(15-11-26)12-4-5-13-37-17-32-22-23(37)34-25(35-24(22)38)33-19-6-2-1-3-7-19/h1-3,6-9,16-17,39H,4-5,10-15H2,(H2,33,34,35,38)

InChIKey

NXTQVMUVBFNMQZ-UHFFFAOYSA-N

Compound name

2-anilino-9-[4-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]butyl]-1H-purin-6-one

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]+	561.19868	230.4
[M+Na]+	583.18062	238.5
[M-H]-	559.18412	231.4
[M+NH4]+	578.22522	231.5
[M+K]+	599.15456	227.3
[M+H-H2O]+	543.18866	214.3
[M+HCOO]-	605.18960	232.7
[M+CH3COO]-	619.20525	233.8
[M+Na-2H]-	581.16607	230.3
[M]+	560.19085	227.4
[M]-	560.19195	227.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

561.19868

230.4

[M+Na]+

583.18062

238.5

[M-H]-

559.18412

231.4

[M+NH4]+

578.22522

231.5

[M+K]+

599.15456

227.3

[M+H-H2O]+

543.18866

214.3

[M+HCOO]-

605.18960

232.7

[M+CH3COO]-

619.20525

233.8

[M+Na-2H]-

581.16607

230.3

[M]+

560.19085

227.4

[M]-

560.19195

227.4

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

Chembl1188886

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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