CID 9948926

Aspartyltryptophan

Structural Information

Molecular Formula
C15H17N3O5
SMILES
C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)C(CC(=O)O)N
InChI
InChI=1S/C15H17N3O5/c16-10(6-13(19)20)14(21)18-12(15(22)23)5-8-7-17-11-4-2-1-3-9(8)11/h1-4,7,10,12,17H,5-6,16H2,(H,18,21)(H,19,20)(H,22,23)
InChIKey
ZARXTZFGQZBYFO-UHFFFAOYSA-N
Compound name
3-amino-4-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

6
Patents

319.11682 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.12410 171.5
[M+Na]+ 342.10604 176.4
[M+NH4]+ 337.15064 174.1
[M+K]+ 358.07998 177.7
[M-H]- 318.10954 168.6
[M+Na-2H]- 340.09149 171.3
[M]+ 319.11627 170.4
[M]- 319.11737 170.4
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