CID 131704229

Ethylaminobenzylmethylcarbonyl group

Structural Information

Molecular Formula
C17H24N2O3
SMILES
CCCC[C@@H](C(=O)O)N1CCN[C@@H](C1=O)CC2=CC=CC=C2
InChI
InChI=1S/C17H24N2O3/c1-2-3-9-15(17(21)22)19-11-10-18-14(16(19)20)12-13-7-5-4-6-8-13/h4-8,14-15,18H,2-3,9-12H2,1H3,(H,21,22)/t14-,15+/m1/s1
InChIKey
XGTNRXVUBSVMCM-CABCVRRESA-N
Compound name
(2S)-2-[(3R)-3-benzyl-2-oxopiperazin-1-yl]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.17868 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.185956 174.4
[M+Na]+ 327.167898 177.4
[M-H]- 303.171404 174.2
[M+NH4]+ 322.212503 184.6
[M+K]+ 343.141838 172.9
[M+H-H2O]+ 287.175940 165.4
[M+HCOO]- 349.176881 186.7
[M+CH3COO]- 363.192531 201.1
[M+Na-2H]- 325.153346 173.3
[M]+ 304.17813142 170.0
[M]- 304.17922858 170.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.