CID 814714

(s)-3-(1-methyl-1h-indol-3-yl)-3-phenylpropanoic acid

Structural Information

Molecular Formula
C18H17NO2
SMILES
CN1C=C(C2=CC=CC=C21)[C@@H](CC(=O)O)C3=CC=CC=C3
InChI
InChI=1S/C18H17NO2/c1-19-12-16(14-9-5-6-10-17(14)19)15(11-18(20)21)13-7-3-2-4-8-13/h2-10,12,15H,11H2,1H3,(H,20,21)/t15-/m0/s1
InChIKey
XVWRQAZBQVTVJA-HNNXBMFYSA-N
Compound name
(3S)-3-(1-methylindol-3-yl)-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

279.12592 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.13320 164.8
[M+Na]+ 302.11514 179.1
[M+NH4]+ 297.15974 173.0
[M+K]+ 318.08908 173.5
[M-H]- 278.11864 168.3
[M+Na-2H]- 300.10059 172.6
[M]+ 279.12537 167.9
[M]- 279.12647 167.9
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