PubChemLite - Carboxamide deriv. 4ac (C19H26N4O5)

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)CCN)C(=O)O)N

InChI

InChI=1S/C19H26N4O5/c1-12(24)22-16-14(21)11-15(19(26)27)28-17(16)18(25)23(10-8-20)9-7-13-5-3-2-4-6-13/h2-6,11,14,16-17H,7-10,20-21H2,1H3,(H,22,24)(H,26,27)/t14-,16+,17+/m0/s1

InChIKey

HSZMTMCLMZJVKO-USXIJHARSA-N

Compound name

(2R,3R,4S)-3-acetamido-4-amino-2-[2-aminoethyl(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]+	391.19758	195.8
[M+Na]+	413.17952	196.8
[M-H]-	389.18302	201.2
[M+NH4]+	408.22412	203.3
[M+K]+	429.15346	196.7
[M+H-H2O]+	373.18756	186.0
[M+HCOO]-	435.18850	214.9
[M+CH3COO]-	449.20415	232.6
[M+Na-2H]-	411.16497	193.0
[M]+	390.18975	193.1
[M]-	390.19085	193.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.19758

195.8

[M+Na]+

413.17952

196.8

[M-H]-

389.18302

201.2

[M+NH4]+

408.22412

203.3

[M+K]+

429.15346

196.7

[M+H-H2O]+

373.18756

186.0

[M+HCOO]-

435.18850

214.9

[M+CH3COO]-

449.20415

232.6

[M+Na-2H]-

411.16497

193.0

[M]+

390.18975

193.1

[M]-

390.19085

193.1

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

Carboxamide deriv. 4ac

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe