PubChemLite - Carboxamide deriv. 4v (C19H23N3O7)

Structural Information

Molecular Formula

SMILES

CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1C(=O)N(CCC2=CC=CC=C2)CC(=O)O)C(=O)O)N

InChI

InChI=1S/C19H23N3O7/c1-11(23)21-16-13(20)9-14(19(27)28)29-17(16)18(26)22(10-15(24)25)8-7-12-5-3-2-4-6-12/h2-6,9,13,16-17H,7-8,10,20H2,1H3,(H,21,23)(H,24,25)(H,27,28)/t13-,16+,17+/m0/s1

InChIKey

JDDODTKYXPWGDJ-IAOVAPTHSA-N

Compound name

(2R,3R,4S)-3-acetamido-4-amino-2-[carboxymethyl(2-phenylethyl)carbamoyl]-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]+	406.16088	194.9
[M+Na]+	428.14282	195.8
[M-H]-	404.14632	199.5
[M+NH4]+	423.18742	201.2
[M+K]+	444.11676	196.7
[M+H-H2O]+	388.15086	185.6
[M+HCOO]-	450.15180	211.7
[M+CH3COO]-	464.16745	230.5
[M+Na-2H]-	426.12827	191.5
[M]+	405.15305	193.6
[M]-	405.15415	193.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

406.16088

194.9

[M+Na]+

428.14282

195.8

[M-H]-

404.14632

199.5

[M+NH4]+

423.18742

201.2

[M+K]+

444.11676

196.7

[M+H-H2O]+

388.15086

185.6

[M+HCOO]-

450.15180

211.7

[M+CH3COO]-

464.16745

230.5

[M+Na-2H]-

426.12827

191.5

[M]+

405.15305

193.6

[M]-

405.15415

193.6

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

Carboxamide deriv. 4v

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe