CID 5199636

N-malonyltryptophan

Structural Information

Molecular Formula
C14H14N2O5
SMILES
C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)CC(=O)O
InChI
InChI=1S/C14H14N2O5/c17-12(6-13(18)19)16-11(14(20)21)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)
InChIKey
OVEAWSPZRGBTSS-UHFFFAOYSA-N
Compound name
2-[(2-carboxyacetyl)amino]-3-(1H-indol-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

7
Patents

290.09027 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.097546 163.5
[M+Na]+ 313.079488 168.7
[M-H]- 289.082994 162.9
[M+NH4]+ 308.124093 177.4
[M+K]+ 329.053428 165.7
[M+H-H2O]+ 273.087530 156.8
[M+HCOO]- 335.088471 181.2
[M+CH3COO]- 349.104121 196.2
[M+Na-2H]- 311.064936 164.7
[M]+ 290.08972142 163.2
[M]- 290.09081858 163.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.