CID 10471134

141408-33-5

Structural Information

Molecular Formula
C17H22N2O4
SMILES
CC(C)(C)OC(=O)N(C)[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O
InChI
InChI=1S/C17H22N2O4/c1-17(2,3)23-16(22)19(4)14(15(20)21)9-11-10-18-13-8-6-5-7-12(11)13/h5-8,10,14,18H,9H2,1-4H3,(H,20,21)/t14-/m0/s1
InChIKey
XLQCIKDAEIMMEU-AWEZNQCLSA-N
Compound name
(2S)-3-(1H-indol-3-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

318.15796 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.16524 173.4
[M+Na]+ 341.14718 181.2
[M+NH4]+ 336.19178 178.0
[M+K]+ 357.12112 180.7
[M-H]- 317.15068 171.9
[M+Na-2H]- 339.13263 175.7
[M]+ 318.15741 173.6
[M]- 318.15851 173.6
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