PubChemLite - Chembl348066 (C20H24F3N3O5)

Structural Information

Molecular Formula

SMILES

CCCN(CCC1=CC=CC=C1)C(=O)[C@H]2[C@@H]([C@H](C=C(O2)C(=O)O)N)NC(=O)C(F)(F)F

InChI

InChI=1S/C20H24F3N3O5/c1-2-9-26(10-8-12-6-4-3-5-7-12)17(27)16-15(25-19(30)20(21,22)23)13(24)11-14(31-16)18(28)29/h3-7,11,13,15-16H,2,8-10,24H2,1H3,(H,25,30)(H,28,29)/t13-,15+,16+/m0/s1

InChIKey

UHSWPGILSIWNHC-NUEKZKHPSA-N

Compound name

(2R,3R,4S)-4-amino-2-[2-phenylethyl(propyl)carbamoyl]-3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylic acid

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]+	444.17408	203.5
[M+Na]+	466.15602	205.6
[M-H]-	442.15952	205.4
[M+NH4]+	461.20062	209.5
[M+K]+	482.12996	204.7
[M+H-H2O]+	426.16406	192.0
[M+HCOO]-	488.16500	217.3
[M+CH3COO]-	502.18065	238.0
[M+Na-2H]-	464.14147	200.4
[M]+	443.16625	199.0
[M]-	443.16735	199.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.17408

203.5

[M+Na]+

466.15602

205.6

[M-H]-

442.15952

205.4

[M+NH4]+

461.20062

209.5

[M+K]+

482.12996

204.7

[M+H-H2O]+

426.16406

192.0

[M+HCOO]-

488.16500

217.3

[M+CH3COO]-

502.18065

238.0

[M+Na-2H]-

464.14147

200.4

[M]+

443.16625

199.0

[M]-

443.16735

199.0

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

Chembl348066

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe