CID 70805663

Schembl12950801

Structural Information

Molecular Formula

C₂₄H₂₃NO₄

SMILES

COC(=O)C1=C(C=C(C=C1)N(CC2=CC=CC=C2)CC3=CC=CC=C3)C(=O)OC

InChI

InChI=1S/C24H23NO4/c1-28-23(26)21-14-13-20(15-22(21)24(27)29-2)25(16-18-9-5-3-6-10-18)17-19-11-7-4-8-12-19/h3-15H,16-17H2,1-2H3

InChIKey

RFYVYIHKBSNRLC-UHFFFAOYSA-N

Compound name

dimethyl 4-(dibenzylamino)benzene-1,2-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 44
Patents: 389.16272 Da
Monoisotopic Mass: 4.7
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]+	390.169996	195.0
[M+Na]+	412.151938	199.0
[M-H]-	388.155444	205.3
[M+NH4]+	407.196543	205.5
[M+K]+	428.125878	196.3
[M+H-H2O]+	372.159980	184.1
[M+HCOO]-	434.160921	217.7
[M+CH3COO]-	448.176571	225.3
[M+Na-2H]-	410.137386	196.0
[M]+	389.16217142	198.8
[M]-	389.16326858	198.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe