PubChemLite - Chembl158393 (C16H21F3N3O4P)

Structural Information

Molecular Formula

SMILES

COP(=O)(C(CC1=CC=CC=C1)NC(=O)C(F)(F)F)N2CCC[C@H]2C(=O)N

InChI

InChI=1S/C16H21F3N3O4P/c1-26-27(25,22-9-5-8-12(22)14(20)23)13(21-15(24)16(17,18)19)10-11-6-3-2-4-7-11/h2-4,6-7,12-13H,5,8-10H2,1H3,(H2,20,23)(H,21,24)/t12-,13?,27?/m0/s1

InChIKey

ANYYECGOBFIXOD-LVBGDVJJSA-N

Compound name

(2S)-1-[methoxy-[2-phenyl-1-[(2,2,2-trifluoroacetyl)amino]ethyl]phosphoryl]pyrrolidine-2-carboxamide

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]+	408.12948	189.3
[M+Na]+	430.11142	191.4
[M-H]-	406.11492	188.3
[M+NH4]+	425.15602	199.1
[M+K]+	446.08536	189.7
[M+H-H2O]+	390.11946	176.7
[M+HCOO]-	452.12040	208.0
[M+CH3COO]-	466.13605	224.7
[M+Na-2H]-	428.09687	185.6
[M]+	407.12165	183.5
[M]-	407.12275	183.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

408.12948

189.3

[M+Na]+

430.11142

191.4

[M-H]-

406.11492

188.3

[M+NH4]+

425.15602

199.1

[M+K]+

446.08536

189.7

[M+H-H2O]+

390.11946

176.7

[M+HCOO]-

452.12040

208.0

[M+CH3COO]-

466.13605

224.7

[M+Na-2H]-

428.09687

185.6

[M]+

407.12165

183.5

[M]-

407.12275

183.5

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

Chembl158393

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe