PubChemLite - Carboxamide deriv. 4ad (C20H25N3O5)

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)C3CC3)C(=O)O)N

InChI

InChI=1S/C20H25N3O5/c1-12(24)22-17-15(21)11-16(20(26)27)28-18(17)19(25)23(14-7-8-14)10-9-13-5-3-2-4-6-13/h2-6,11,14-15,17-18H,7-10,21H2,1H3,(H,22,24)(H,26,27)/t15-,17+,18+/m0/s1

InChIKey

QNEUCNRFTPZVRD-CGTJXYLNSA-N

Compound name

(2R,3R,4S)-3-acetamido-4-amino-2-[cyclopropyl(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]+	388.18668	185.0
[M+Na]+	410.16862	188.6
[M-H]-	386.17212	194.7
[M+NH4]+	405.21322	189.1
[M+K]+	426.14256	186.7
[M+H-H2O]+	370.17666	176.7
[M+HCOO]-	432.17760	204.2
[M+CH3COO]-	446.19325	230.1
[M+Na-2H]-	408.15407	183.9
[M]+	387.17885	186.4
[M]-	387.17995	186.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

388.18668

185.0

[M+Na]+

410.16862

188.6

[M-H]-

386.17212

194.7

[M+NH4]+

405.21322

189.1

[M+K]+

426.14256

186.7

[M+H-H2O]+

370.17666

176.7

[M+HCOO]-

432.17760

204.2

[M+CH3COO]-

446.19325

230.1

[M+Na-2H]-

408.15407

183.9

[M]+

387.17885

186.4

[M]-

387.17995

186.4

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

Carboxamide deriv. 4ad

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe