CID 644227

57105-50-7

Structural Information

Molecular Formula
C19H18N2O3
SMILES
C1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)CC2=CNC3=CC=CC=C32
InChI
InChI=1S/C19H18N2O3/c22-18(11-14-12-20-16-9-5-4-8-15(14)16)21-17(19(23)24)10-13-6-2-1-3-7-13/h1-9,12,17,20H,10-11H2,(H,21,22)(H,23,24)/t17-/m0/s1
InChIKey
BUGQHORRADGONS-KRWDZBQOSA-N
Compound name
(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

4
References

220
Patents

322.13174 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.139016 174.7
[M+Na]+ 345.120958 179.8
[M-H]- 321.124464 178.3
[M+NH4]+ 340.165563 187.9
[M+K]+ 361.094898 174.5
[M+H-H2O]+ 305.129000 166.5
[M+HCOO]- 367.129941 194.1
[M+CH3COO]- 381.145591 204.7
[M+Na-2H]- 343.106406 177.2
[M]+ 322.13119142 174.0
[M]- 322.13228858 174.0
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