CID 40787028

898282-25-2

Structural Information

Molecular Formula
C17H24N2O4
SMILES
CC(C)(C)OC(=O)N1CCN(C[C@H]1C(=O)O)CC2=CC=CC=C2
InChI
InChI=1S/C17H24N2O4/c1-17(2,3)23-16(22)19-10-9-18(12-14(19)15(20)21)11-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3,(H,20,21)/t14-/m0/s1
InChIKey
ZGEORLKSWXAMBW-AWEZNQCLSA-N
Compound name
(2S)-4-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

320.1736 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.180876 176.8
[M+Na]+ 343.162818 180.8
[M-H]- 319.166324 178.6
[M+NH4]+ 338.207423 187.4
[M+K]+ 359.136758 178.4
[M+H-H2O]+ 303.170860 168.3
[M+HCOO]- 365.171801 189.4
[M+CH3COO]- 379.187451 204.1
[M+Na-2H]- 341.148266 177.4
[M]+ 320.17305142 175.1
[M]- 320.17414858 175.1
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