PubChemLite - Carboxamide deriv. 4w (C19H24N4O6)

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)N)C(=O)O)N

InChI

InChI=1S/C19H24N4O6/c1-11(24)22-16-13(20)9-14(19(27)28)29-17(16)18(26)23(10-15(21)25)8-7-12-5-3-2-4-6-12/h2-6,9,13,16-17H,7-8,10,20H2,1H3,(H2,21,25)(H,22,24)(H,27,28)/t13-,16+,17+/m0/s1

InChIKey

QMXYIEGAVKPOCQ-IAOVAPTHSA-N

Compound name

(2R,3R,4S)-3-acetamido-4-amino-2-[(2-amino-2-oxoethyl)-(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]+	405.17688	197.2
[M+Na]+	427.15882	197.9
[M-H]-	403.16232	202.6
[M+NH4]+	422.20342	203.8
[M+K]+	443.13276	198.7
[M+H-H2O]+	387.16686	187.4
[M+HCOO]-	449.16780	215.6
[M+CH3COO]-	463.18345	235.4
[M+Na-2H]-	425.14427	193.4
[M]+	404.16905	194.6
[M]-	404.17015	194.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

405.17688

197.2

[M+Na]+

427.15882

197.9

[M-H]-

403.16232

202.6

[M+NH4]+

422.20342

203.8

[M+K]+

443.13276

198.7

[M+H-H2O]+

387.16686

187.4

[M+HCOO]-

449.16780

215.6

[M+CH3COO]-

463.18345

235.4

[M+Na-2H]-

425.14427

193.4

[M]+

404.16905

194.6

[M]-

404.17015

194.6

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

Carboxamide deriv. 4w

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe