PubChemLite - Chembl325276 (C27H34ClF3N4O)

Structural Information

Molecular Formula

SMILES

C[C@H]1CN(CCN1[C@@H](C)C2=CC=C(C=C2)C(F)(F)F)C3(CCN(CC3)C(=O)C4=C(C=CC=C4Cl)N)C

InChI

InChI=1S/C27H34ClF3N4O/c1-18-17-34(15-16-35(18)19(2)20-7-9-21(10-8-20)27(29,30)31)26(3)11-13-33(14-12-26)25(36)24-22(28)5-4-6-23(24)32/h4-10,18-19H,11-17,32H2,1-3H3/t18-,19-/m0/s1

InChIKey

SWRITPDTBCAFCK-OALUTQOASA-N

Compound name

(2-amino-6-chlorophenyl)-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone

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]+	523.24458	228.1
[M+Na]+	545.22652	232.1
[M-H]-	521.23002	230.6
[M+NH4]+	540.27112	231.5
[M+K]+	561.20046	223.9
[M+H-H2O]+	505.23456	213.1
[M+HCOO]-	567.23550	227.3
[M+CH3COO]-	581.25115	247.0
[M+Na-2H]-	543.21197	221.3
[M]+	522.23675	218.7
[M]-	522.23785	218.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.24458

228.1

[M+Na]+

545.22652

232.1

[M-H]-

521.23002

230.6

[M+NH4]+

540.27112

231.5

[M+K]+

561.20046

223.9

[M+H-H2O]+

505.23456

213.1

[M+HCOO]-

567.23550

227.3

[M+CH3COO]-

581.25115

247.0

[M+Na-2H]-

543.21197

221.3

[M]+

522.23675

218.7

[M]-

522.23785

218.7

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

Chembl325276

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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