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 175.7
[M+Na]+ 341.14718 181.0
[M-H]- 317.15068 177.8
[M+NH4]+ 336.19178 190.5
[M+K]+ 357.12112 179.5
[M+H-H2O]+ 301.15522 169.1
[M+HCOO]- 363.15616 193.5
[M+CH3COO]- 377.17181 207.1
[M+Na-2H]- 339.13263 177.2
[M]+ 318.15741 178.9
[M]- 318.15851 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