CID 18218247

Schembl21641793

Structural Information

Molecular Formula
C15H19N3O4
SMILES
CC(C(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O)N)O
InChI
InChI=1S/C15H19N3O4/c1-8(19)13(16)14(20)18-12(15(21)22)6-9-7-17-11-5-3-2-4-10(9)11/h2-5,7-8,12-13,17,19H,6,16H2,1H3,(H,18,20)(H,21,22)
InChIKey
KAFKKRJQHOECGW-UHFFFAOYSA-N
Compound name
2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-indol-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1622
Patents

305.13754 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.144816 170.1
[M+Na]+ 328.126758 173.6
[M-H]- 304.130264 168.9
[M+NH4]+ 323.171363 182.9
[M+K]+ 344.100698 170.9
[M+H-H2O]+ 288.134800 163.1
[M+HCOO]- 350.135741 186.5
[M+CH3COO]- 364.151391 203.7
[M+Na-2H]- 326.112206 169.1
[M]+ 305.13699142 167.1
[M]- 305.13808858 167.1
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