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]+ 317.149576 174.0
[M+Na]+ 339.131518 178.8
[M-H]- 315.135024 175.4
[M+NH4]+ 334.176123 186.9
[M+K]+ 355.105458 176.7
[M+H-H2O]+ 299.139560 166.6
[M+HCOO]- 361.140501 190.6
[M+CH3COO]- 375.156151 206.8
[M+Na-2H]- 337.116966 178.2
[M]+ 316.14175142 175.6
[M]- 316.14284858 175.6
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

No patent data available for this compound.