CID 21116792

Ns00050191

Structural Information

Molecular Formula
C13H15N3O3
SMILES
C1=CC=C2C(=C1)C(=CN2)CC(C(=O)CN)(C(=O)O)N
InChI
InChI=1S/C13H15N3O3/c14-6-11(17)13(15,12(18)19)5-8-7-16-10-4-2-1-3-9(8)10/h1-4,7,16H,5-6,14-15H2,(H,18,19)
InChIKey
WQTAHVHDFZAPQB-UHFFFAOYSA-N
Compound name
2,4-diamino-2-(1H-indol-3-ylmethyl)-3-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

261.11133 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.118606 157.7
[M+Na]+ 284.100548 164.0
[M-H]- 260.104054 157.7
[M+NH4]+ 279.145153 173.2
[M+K]+ 300.074488 160.1
[M+H-H2O]+ 244.108590 151.4
[M+HCOO]- 306.109531 176.9
[M+CH3COO]- 320.125181 195.1
[M+Na-2H]- 282.085996 161.5
[M]+ 261.11078142 154.9
[M]- 261.11187858 154.9
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

No patent data available for this compound.