PubChemLite - 1431216-59-9 (C31H36F6N4O5P)

Structural Information

Molecular Formula

SMILES

CC1=CC=CC=C1C2=CC(=NC=C2N(C)C(=O)C(C)(C)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)N4CC[N+](CC4)(C)COP(=O)(O)O

InChI

InChI=1S/C31H35F6N4O5P/c1-20-8-6-7-9-24(20)25-17-27(40-10-12-41(5,13-11-40)19-46-47(43,44)45)38-18-26(25)39(4)28(42)29(2,3)21-14-22(30(32,33)34)16-23(15-21)31(35,36)37/h6-9,14-18H,10-13,19H2,1-5H3,(H-,43,44,45)/p+1

InChIKey

HZIYEEMJNBKMJH-UHFFFAOYSA-O

Compound name

[4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(2-methylphenyl)pyridin-2-yl]-1-methylpiperazin-1-ium-1-yl]methyl dihydrogen phosphate

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]+	690.23998	257.4
[M+Na]+	712.22192	259.6
[M-H]-	688.22542	255.9
[M+NH4]+	707.26652	252.8
[M+K]+	728.19586	250.3
[M+H-H2O]+	672.22996	241.2
[M+HCOO]-	734.23090	259.9
[M+CH3COO]-	748.24655	266.6
[M+Na-2H]-	710.20737	258.2
[M]+	689.23215	248.0
[M]-	689.23325	248.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

690.23998

257.4

[M+Na]+

712.22192

259.6

[M-H]-

688.22542

255.9

[M+NH4]+

707.26652

252.8

[M+K]+

728.19586

250.3

[M+H-H2O]+

672.22996

241.2

[M+HCOO]-

734.23090

259.9

[M+CH3COO]-

748.24655

266.6

[M+Na-2H]-

710.20737

258.2

[M]+

689.23215

248.0

[M]-

689.23325

248.0

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

1431216-59-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe