CID 644229

(2s)-2-[4-(1h-indol-3-yl)butanamido]propanoic acid

Structural Information

Molecular Formula
C15H18N2O3
SMILES
C[C@@H](C(=O)O)NC(=O)CCCC1=CNC2=CC=CC=C21
InChI
InChI=1S/C15H18N2O3/c1-10(15(19)20)17-14(18)8-4-5-11-9-16-13-7-3-2-6-12(11)13/h2-3,6-7,9-10,16H,4-5,8H2,1H3,(H,17,18)(H,19,20)/t10-/m0/s1
InChIKey
FSWQIRAILVPQQO-JTQLQIEISA-N
Compound name
(2S)-2-[4-(1H-indol-3-yl)butanoylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

274.13174 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.13902 163.9
[M+Na]+ 297.12096 169.6
[M-H]- 273.12446 164.4
[M+NH4]+ 292.16556 179.7
[M+K]+ 313.09490 165.7
[M+H-H2O]+ 257.12900 157.0
[M+HCOO]- 319.12994 183.3
[M+CH3COO]- 333.14559 196.7
[M+Na-2H]- 295.10641 165.9
[M]+ 274.13119 164.3
[M]- 274.13229 164.3
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