PubChemLite - Methylpropyl-6-carboxamide of neu5ac2en (C15H26N2O7)

Structural Information

Molecular Formula

SMILES

CCCN(C)C(=O)C1=C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)O

InChI

InChI=1S/C15H26N2O7/c1-4-5-17(3)15(23)11-6-9(20)12(16-8(2)19)14(24-11)13(22)10(21)7-18/h6,9-10,12-14,18,20-22H,4-5,7H2,1-3H3,(H,16,19)/t9-,10+,12+,13+,14+/m0/s1

InChIKey

LWIBOGWBQMMNKS-NRFQWKTPSA-N

Compound name

(2R,3R,4S)-3-acetamido-4-hydroxy-N-methyl-N-propyl-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxamide

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]+	347.18128	182.2
[M+Na]+	369.16322	183.4
[M-H]-	345.16672	181.5
[M+NH4]+	364.20782	191.1
[M+K]+	385.13716	184.9
[M+H-H2O]+	329.17126	175.1
[M+HCOO]-	391.17220	195.2
[M+CH3COO]-	405.18785	214.6
[M+Na-2H]-	367.14867	177.7
[M]+	346.17345	181.5
[M]-	346.17455	181.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

347.18128

182.2

[M+Na]+

369.16322

183.4

[M-H]-

345.16672

181.5

[M+NH4]+

364.20782

191.1

[M+K]+

385.13716

184.9

[M+H-H2O]+

329.17126

175.1

[M+HCOO]-

391.17220

195.2

[M+CH3COO]-

405.18785

214.6

[M+Na-2H]-

367.14867

177.7

[M]+

346.17345

181.5

[M]-

346.17455

181.5

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

Methylpropyl-6-carboxamide of neu5ac2en

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe