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]+ 305.18596 174.4
[M+Na]+ 327.16790 177.4
[M-H]- 303.17140 174.2
[M+NH4]+ 322.21250 184.6
[M+K]+ 343.14184 172.9
[M+H-H2O]+ 287.17594 165.4
[M+HCOO]- 349.17688 186.7
[M+CH3COO]- 363.19253 201.1
[M+Na-2H]- 325.15335 173.3
[M]+ 304.17813 170.0
[M]- 304.17923 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.