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
1
Annotation Hits

0
References

11
Patents

319.11682 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.124096 171.3
[M+Na]+ 342.106038 174.7
[M-H]- 318.109544 170.0
[M+NH4]+ 337.150643 183.2
[M+K]+ 358.079978 172.2
[M+H-H2O]+ 302.114080 164.1
[M+HCOO]- 364.115021 188.0
[M+CH3COO]- 378.130671 205.3
[M+Na-2H]- 340.091486 170.4
[M]+ 319.11627142 169.0
[M]- 319.11736858 169.0
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

patents stripe