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]+ 319.165236 175.7
[M+Na]+ 341.147178 181.0
[M-H]- 317.150684 177.8
[M+NH4]+ 336.191783 190.5
[M+K]+ 357.121118 179.5
[M+H-H2O]+ 301.155220 169.1
[M+HCOO]- 363.156161 193.5
[M+CH3COO]- 377.171811 207.1
[M+Na-2H]- 339.132626 177.2
[M]+ 318.15741142 178.9
[M]- 318.15850858 178.9
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