PubChemLite - Carboxamide deriv. 4ae (C20H27N3O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H27N3O6/c1-13(25)22-17-15(21)12-16(20(27)28)29-18(17)19(26)23(9-5-11-24)10-8-14-6-3-2-4-7-14/h2-4,6-7,12,15,17-18,24H,5,8-11,21H2,1H3,(H,22,25)(H,27,28)/t15-,17+,18+/m0/s1

InChIKey

XIPYRFCNRMXIRH-CGTJXYLNSA-N

Compound name

(2R,3R,4S)-3-acetamido-4-amino-2-[3-hydroxypropyl(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]+	406.19725	198.3
[M+Na]+	428.17919	199.0
[M-H]-	404.18269	202.7
[M+NH4]+	423.22379	205.0
[M+K]+	444.15313	198.8
[M+H-H2O]+	388.18723	188.8
[M+HCOO]-	450.18817	215.4
[M+CH3COO]-	464.20382	230.6
[M+Na-2H]-	426.16464	195.4
[M]+	405.18942	197.3
[M]-	405.19052	197.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

406.19725

198.3

[M+Na]+

428.17919

199.0

[M-H]-

404.18269

202.7

[M+NH4]+

423.22379

205.0

[M+K]+

444.15313

198.8

[M+H-H2O]+

388.18723

188.8

[M+HCOO]-

450.18817

215.4

[M+CH3COO]-

464.20382

230.6

[M+Na-2H]-

426.16464

195.4

[M]+

405.18942

197.3

[M]-

405.19052

197.3

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

Carboxamide deriv. 4ae

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe