CID 146679614

Schembl10814278

Structural Information

Molecular Formula

C₁₇H₂₁NO₅

SMILES

CC(C1=CC=CC=C1)N=C(CC(=O)OC)C(=C(C)O)C(=O)OC

InChI

InChI=1S/C17H21NO5/c1-11(13-8-6-5-7-9-13)18-14(10-15(20)22-3)16(12(2)19)17(21)23-4/h5-9,11,19H,10H2,1-4H3

InChIKey

MNFPNKBAFYXTDU-UHFFFAOYSA-N

Compound name

dimethyl 2-(1-hydroxyethylidene)-3-(1-phenylethylimino)pentanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 319.14197 Da
Monoisotopic Mass: 3.0
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]+	320.149246	175.9
[M+Na]+	342.131188	178.6
[M-H]-	318.134694	178.5
[M+NH4]+	337.175793	189.1
[M+K]+	358.105128	178.4
[M+H-H2O]+	302.139230	168.5
[M+HCOO]-	364.140171	194.8
[M+CH3COO]-	378.155821	209.9
[M+Na-2H]-	340.116636	173.1
[M]+	319.14142142	178.3
[M]-	319.14251858	178.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe