CID 5165230

2-[2-(1h-indol-3-yl)acetamido]-3-methylbutanoic acid

Structural Information

Molecular Formula
C15H18N2O3
SMILES
CC(C)C(C(=O)O)NC(=O)CC1=CNC2=CC=CC=C21
InChI
InChI=1S/C15H18N2O3/c1-9(2)14(15(19)20)17-13(18)7-10-8-16-12-6-4-3-5-11(10)12/h3-6,8-9,14,16H,7H2,1-2H3,(H,17,18)(H,19,20)
InChIKey
AZEGJHGXTSUPPG-UHFFFAOYSA-N
Compound name
2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

4
References

120
Patents

274.13174 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.139016 164.2
[M+Na]+ 297.120958 169.7
[M-H]- 273.124464 164.8
[M+NH4]+ 292.165563 179.9
[M+K]+ 313.094898 166.4
[M+H-H2O]+ 257.129000 157.5
[M+HCOO]- 319.129941 182.6
[M+CH3COO]- 333.145591 197.7
[M+Na-2H]- 295.106406 165.0
[M]+ 274.13119142 164.0
[M]- 274.13228858 164.0
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