CID 13821419

109927-44-8

Structural Information

Molecular Formula
C17H22N2O4
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CN(C2=CC=CC=C21)C)C(=O)O
InChI
InChI=1S/C17H22N2O4/c1-17(2,3)23-16(22)18-13(15(20)21)9-11-10-19(4)14-8-6-5-7-12(11)14/h5-8,10,13H,9H2,1-4H3,(H,18,22)(H,20,21)/t13-/m0/s1
InChIKey
OHPBREBKPBFZCY-ZDUSSCGKSA-N
Compound name
(2S)-3-(1-methylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

25
Patents

318.15796 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.16524 174.1
[M+Na]+ 341.14718 182.6
[M+NH4]+ 336.19178 178.8
[M+K]+ 357.12112 181.4
[M-H]- 317.15068 172.8
[M+Na-2H]- 339.13263 176.4
[M]+ 318.15741 174.5
[M]- 318.15851 174.5
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