PubChemLite - Carboxamide deriv. 4ai (C20H27N3O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H27N3O6/c1-3-8-23(9-7-13-5-4-6-14(25)10-13)19(26)18-17(22-12(2)24)15(21)11-16(29-18)20(27)28/h4-6,10-11,15,17-18,25H,3,7-9,21H2,1-2H3,(H,22,24)(H,27,28)/t15-,17+,18+/m0/s1

InChIKey

UEWWTSZFOOGNQE-CGTJXYLNSA-N

Compound name

(2R,3R,4S)-3-acetamido-4-amino-2-[2-(3-hydroxyphenyl)ethyl-propylcarbamoyl]-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	198.9
[M+Na]+	428.17919	200.6
[M-H]-	404.18269	203.7
[M+NH4]+	423.22379	206.0
[M+K]+	444.15313	200.4
[M+H-H2O]+	388.18723	189.7
[M+HCOO]-	450.18817	216.0
[M+CH3COO]-	464.20382	232.1
[M+Na-2H]-	426.16464	195.2
[M]+	405.18942	198.3
[M]-	405.19052	198.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

406.19725

198.9

[M+Na]+

428.17919

200.6

[M-H]-

404.18269

203.7

[M+NH4]+

423.22379

206.0

[M+K]+

444.15313

200.4

[M+H-H2O]+

388.18723

189.7

[M+HCOO]-

450.18817

216.0

[M+CH3COO]-

464.20382

232.1

[M+Na-2H]-

426.16464

195.2

[M]+

405.18942

198.3

[M]-

405.19052

198.3

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

Carboxamide deriv. 4ai

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe