CID 33175

25800-55-9

Structural Information

Molecular Formula
C18H20N2O3
SMILES
C1=CC=C(C=C1)CNC(CC(=O)NCC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C18H20N2O3/c21-17(20-13-15-9-5-2-6-10-15)11-16(18(22)23)19-12-14-7-3-1-4-8-14/h1-10,16,19H,11-13H2,(H,20,21)(H,22,23)
InChIKey
UTEIYYMJOOFGCY-UHFFFAOYSA-N
Compound name
2,4-bis(benzylamino)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.1474 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.154676 173.9
[M+Na]+ 335.136618 175.9
[M-H]- 311.140124 178.0
[M+NH4]+ 330.181223 185.9
[M+K]+ 351.110558 172.4
[M+H-H2O]+ 295.144660 165.0
[M+HCOO]- 357.145601 195.4
[M+CH3COO]- 371.161251 208.1
[M+Na-2H]- 333.122066 176.5
[M]+ 312.14685142 171.9
[M]- 312.14794858 171.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.