CID 506013

Carboxamide deriv. 4k

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C15H21N3O5/c1-4-6-18(7-5-2)14(20)13-12(17-9(3)19)10(16)8-11(23-13)15(21)22/h4-5,8,10,12-13H,1-2,6-7,16H2,3H3,(H,17,19)(H,21,22)/t10-,12+,13+/m0/s1

InChIKey

JHKGUGIKUGELSW-CYZMBNFOSA-N

Compound name

(2R,3R,4S)-3-acetamido-4-amino-2-[bis(prop-2-enyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid

Related CIDs

2D Structure

1
Annotation Hits: 1
References: 2
Patents: 323.14813 Da
Monoisotopic Mass: -2.3
XlogP (predicted)

Profile

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]+	324.15541	177.6
[M+Na]+	346.13735	180.8
[M-H]-	322.14085	180.7
[M+NH4]+	341.18195	188.9
[M+K]+	362.11129	180.5
[M+H-H2O]+	306.14539	169.9
[M+HCOO]-	368.14633	196.7
[M+CH3COO]-	382.16198	218.0
[M+Na-2H]-	344.12280	174.7
[M]+	323.14758	176.2
[M]-	323.14868	176.2

Literature stripe

Patent stripe