PubChemLite - Pf-06648671 (C25H23ClF4N4O3)

Structural Information

Molecular Formula

SMILES

CC1=CN(C=N1)C2=CC=C3C(=O)N(CCN3C2=O)[C@@H](C)[C@@H]4CC[C@@H](O4)C5=CC(=C(C=C5C(F)(F)F)Cl)F

InChI

InChI=1S/C25H23ClF4N4O3/c1-13-11-32(12-31-13)19-3-4-20-24(36)33(7-8-34(20)23(19)35)14(2)21-5-6-22(37-21)15-9-18(27)17(26)10-16(15)25(28,29)30/h3-4,9-12,14,21-22H,5-8H2,1-2H3/t14-,21-,22+/m0/s1

InChIKey

AKCDDYGYIGPEKL-JQOQJDEVSA-N

Compound name

2-[(1S)-1-[(2S,5R)-5-[4-chloro-5-fluoro-2-(trifluoromethyl)phenyl]oxolan-2-yl]ethyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione

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]+	539.14675	228.5
[M+Na]+	561.12869	238.7
[M-H]-	537.13219	233.7
[M+NH4]+	556.17329	232.5
[M+K]+	577.10263	231.0
[M+H-H2O]+	521.13673	214.7
[M+HCOO]-	583.13767	230.0
[M+CH3COO]-	597.15332	234.3
[M+Na-2H]-	559.11414	219.0
[M]+	538.13892	227.1
[M]-	538.14002	227.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.14675

228.5

[M+Na]+

561.12869

238.7

[M-H]-

537.13219

233.7

[M+NH4]+

556.17329

232.5

[M+K]+

577.10263

231.0

[M+H-H2O]+

521.13673

214.7

[M+HCOO]-

583.13767

230.0

[M+CH3COO]-

597.15332

234.3

[M+Na-2H]-

559.11414

219.0

[M]+

538.13892

227.1

[M]-

538.14002

227.1

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

Pf-06648671

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe