PubChemLite - Schembl13036671 (C28H38F3N5O3)

Structural Information

Molecular Formula

SMILES

C[C@H]1CN(CCN1[C@@H](COC)C2=CC=C(C=C2)C(F)(F)F)C3(CCN(CC3)C(=O)C4=C(N=C[N+](=C4C)[O-])C)C

InChI

InChI=1S/C28H38F3N5O3/c1-19-16-34(14-15-35(19)24(17-39-5)22-6-8-23(9-7-22)28(29,30)31)27(4)10-12-33(13-11-27)26(37)25-20(2)32-18-36(38)21(25)3/h6-9,18-19,24H,10-17H2,1-5H3/t19-,24-/m0/s1

InChIKey

FJGWJMSLTFKZKY-CYFREDJKSA-N

Compound name

(4,6-dimethyl-1-oxidopyrimidin-1-ium-5-yl)-[4-[(3S)-4-[(1R)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-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]+	550.29994	237.4
[M+Na]+	572.28188	239.8
[M-H]-	548.28538	237.0
[M+NH4]+	567.32648	235.4
[M+K]+	588.25582	228.2
[M+H-H2O]+	532.28992	225.2
[M+HCOO]-	594.29086	236.7
[M+CH3COO]-	608.30651	242.5
[M+Na-2H]-	570.26733	233.6
[M]+	549.29211	227.1
[M]-	549.29321	227.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

550.29994

237.4

[M+Na]+

572.28188

239.8

[M-H]-

548.28538

237.0

[M+NH4]+

567.32648

235.4

[M+K]+

588.25582

228.2

[M+H-H2O]+

532.28992

225.2

[M+HCOO]-

594.29086

236.7

[M+CH3COO]-

608.30651

242.5

[M+Na-2H]-

570.26733

233.6

[M]+

549.29211

227.1

[M]-

549.29321

227.1

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

Schembl13036671

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe