CID 1747704

172798-60-6

Structural Information

Molecular Formula

C₁₆H₂₀N₂O₄

SMILES

CC(=C(C(=O)NCCCC(=O)O)NC(=O)C1=CC=CC=C1)C

InChI

InChI=1S/C16H20N2O4/c1-11(2)14(16(22)17-10-6-9-13(19)20)18-15(21)12-7-4-3-5-8-12/h3-5,7-8H,6,9-10H2,1-2H3,(H,17,22)(H,18,21)(H,19,20)

InChIKey

SNXZEOKEUUSIKS-UHFFFAOYSA-N

Compound name

4-[(2-benzamido-3-methylbut-2-enoyl)amino]butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 6
Patents: 304.1423 Da
Monoisotopic Mass: 1.9
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]+	305.149576	173.6
[M+Na]+	327.131518	175.5
[M-H]-	303.135024	174.7
[M+NH4]+	322.176123	186.3
[M+K]+	343.105458	173.6
[M+H-H2O]+	287.139560	166.0
[M+HCOO]-	349.140501	193.0
[M+CH3COO]-	363.156151	207.4
[M+Na-2H]-	325.116966	172.1
[M]+	304.14175142	172.0
[M]-	304.14284858	172.0

Literature stripe

literature stripe

Patent stripe

patents stripe