CID 71310448

Dtxsid40746192

Structural Information

Molecular Formula
C17H20N2O4
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC2=CC=CC=C2C=N1)C(=O)O
InChI
InChI=1S/C17H20N2O4/c1-17(2,3)23-16(22)19-14(15(20)21)9-13-8-11-6-4-5-7-12(11)10-18-13/h4-8,10,14H,9H2,1-3H3,(H,19,22)(H,20,21)/t14-/m0/s1
InChIKey
CHNLRODZPDTMRV-AWEZNQCLSA-N
Compound name
(2S)-3-isoquinolin-3-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.1423 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.14958 172.9
[M+Na]+ 339.13152 182.3
[M+NH4]+ 334.17612 178.0
[M+K]+ 355.10546 178.8
[M-H]- 315.13502 172.4
[M+Na-2H]- 337.11697 176.5
[M]+ 316.14175 173.7
[M]- 316.14285 173.7
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

No patent data available for this compound.