CID 18218187

Asparaginyltryptophan

Structural Information

Molecular Formula
C15H18N4O4
SMILES
C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)C(CC(=O)N)N
InChI
InChI=1S/C15H18N4O4/c16-10(6-13(17)20)14(21)19-12(15(22)23)5-8-7-18-11-4-2-1-3-9(8)11/h1-4,7,10,12,18H,5-6,16H2,(H2,17,20)(H,19,21)(H,22,23)
InChIKey
RGGVDKVXLBOLNS-UHFFFAOYSA-N
Compound name
2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-indol-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1021
Patents

318.1328 Da
Monoisotopic Mass

-3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.14008 171.8
[M+Na]+ 341.12202 175.0
[M-H]- 317.12552 171.5
[M+NH4]+ 336.16662 184.0
[M+K]+ 357.09596 172.5
[M+H-H2O]+ 301.13006 164.1
[M+HCOO]- 363.13100 190.3
[M+CH3COO]- 377.14665 210.2
[M+Na-2H]- 339.10747 170.9
[M]+ 318.13225 168.2
[M]- 318.13335 168.2
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

patents stripe