CID 446641

N-[1h-indol-3-yl-acetyl]valine acid

Structural Information

Molecular Formula
C15H18N2O3
SMILES
CC(C)[C@@H](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)/t14-/m0/s1
InChIKey
AZEGJHGXTSUPPG-AWEZNQCLSA-N
Compound name
(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

4
References

118
Patents

274.13174 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.13902 164.2
[M+Na]+ 297.12096 169.7
[M-H]- 273.12446 164.8
[M+NH4]+ 292.16556 179.9
[M+K]+ 313.09490 166.4
[M+H-H2O]+ 257.12900 157.5
[M+HCOO]- 319.12994 182.6
[M+CH3COO]- 333.14559 197.7
[M+Na-2H]- 295.10641 165.0
[M]+ 274.13119 164.0
[M]- 274.13229 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

literature stripe

Patent stripe

patents stripe