CID 101176

7432-21-5

Structural Information

Molecular Formula
C19H18N2O4
SMILES
C1=CC=C(C=C1)COC(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)O
InChI
InChI=1S/C19H18N2O4/c22-18(23)17(10-14-11-20-16-9-5-4-8-15(14)16)21-19(24)25-12-13-6-2-1-3-7-13/h1-9,11,17,20H,10,12H2,(H,21,24)(H,22,23)/t17-/m0/s1
InChIKey
AHYFYYVVAXRMKB-KRWDZBQOSA-N
Compound name
(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

9
References

633
Patents

338.12665 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.133926 177.5
[M+Na]+ 361.115868 182.4
[M-H]- 337.119374 181.1
[M+NH4]+ 356.160473 189.9
[M+K]+ 377.089808 177.9
[M+H-H2O]+ 321.123910 169.1
[M+HCOO]- 383.124851 197.0
[M+CH3COO]- 397.140501 206.3
[M+Na-2H]- 359.101316 180.1
[M]+ 338.12610142 178.0
[M]- 338.12719858 178.0
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