CID 33175

Dl-n,n(sup 2)-dibenzylasparagine

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]+ 313.15468 173.9
[M+Na]+ 335.13662 175.9
[M-H]- 311.14012 178.0
[M+NH4]+ 330.18122 185.9
[M+K]+ 351.11056 172.4
[M+H-H2O]+ 295.14466 165.0
[M+HCOO]- 357.14560 195.4
[M+CH3COO]- 371.16125 208.1
[M+Na-2H]- 333.12207 176.5
[M]+ 312.14685 171.9
[M]- 312.14795 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.