CID 176648

Benalaxyl-m

Structural Information

Molecular Formula

C₂₀H₂₃NO₃

SMILES

CC1=C(C(=CC=C1)C)N([C@H](C)C(=O)OC)C(=O)CC2=CC=CC=C2

InChI

InChI=1S/C20H23NO3/c1-14-9-8-10-15(2)19(14)21(16(3)20(23)24-4)18(22)13-17-11-6-5-7-12-17/h5-12,16H,13H2,1-4H3/t16-/m1/s1

InChIKey

CJPQIRJHIZUAQP-MRXNPFEDSA-N

Compound name

methyl (2R)-2-(2,6-dimethyl-N-(2-phenylacetyl)anilino)propanoate

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 43
References: 41189
Patents: 325.1678 Da
Monoisotopic Mass: 3.4
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]+	326.17508	178.7
[M+Na]+	348.15702	183.5
[M-H]-	324.16052	186.4
[M+NH4]+	343.20162	192.8
[M+K]+	364.13096	181.8
[M+H-H2O]+	308.16506	170.1
[M+HCOO]-	370.16600	200.6
[M+CH3COO]-	384.18165	216.4
[M+Na-2H]-	346.14247	178.2
[M]+	325.16725	182.1
[M]-	325.16835	182.1

Literature stripe

literature stripe

Patent stripe

patents stripe