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

6
Patents

290.09027 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.09755 163.5
[M+Na]+ 313.07949 168.7
[M-H]- 289.08299 162.9
[M+NH4]+ 308.12409 177.4
[M+K]+ 329.05343 165.7
[M+H-H2O]+ 273.08753 156.8
[M+HCOO]- 335.08847 181.2
[M+CH3COO]- 349.10412 196.2
[M+Na-2H]- 311.06494 164.7
[M]+ 290.08972 163.2
[M]- 290.09082 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.