PubChemLite - Carboxamide deriv. 4z (C19H25N3O6)

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)CCO)C(=O)O)N

InChI

InChI=1S/C19H25N3O6/c1-12(24)21-16-14(20)11-15(19(26)27)28-17(16)18(25)22(9-10-23)8-7-13-5-3-2-4-6-13/h2-6,11,14,16-17,23H,7-10,20H2,1H3,(H,21,24)(H,26,27)/t14-,16+,17+/m0/s1

InChIKey

WZTMLZINVZPVKQ-USXIJHARSA-N

Compound name

(2R,3R,4S)-3-acetamido-4-amino-2-[2-hydroxyethyl(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]+	392.18163	193.9
[M+Na]+	414.16357	195.1
[M-H]-	390.16707	198.5
[M+NH4]+	409.20817	201.2
[M+K]+	430.13751	195.1
[M+H-H2O]+	374.17161	184.6
[M+HCOO]-	436.17255	211.4
[M+CH3COO]-	450.18820	227.7
[M+Na-2H]-	412.14902	191.5
[M]+	391.17380	192.6
[M]-	391.17490	192.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

392.18163

193.9

[M+Na]+

414.16357

195.1

[M-H]-

390.16707

198.5

[M+NH4]+

409.20817

201.2

[M+K]+

430.13751

195.1

[M+H-H2O]+

374.17161

184.6

[M+HCOO]-

436.17255

211.4

[M+CH3COO]-

450.18820

227.7

[M+Na-2H]-

412.14902

191.5

[M]+

391.17380

192.6

[M]-

391.17490

192.6

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

Carboxamide deriv. 4z

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe