CID 468478

Chembl95174

Structural Information

Molecular Formula
C18H24N2O4
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N2CCC(=O)C2
InChI
InChI=1S/C18H24N2O4/c1-18(2,3)24-17(23)19-15(11-13-7-5-4-6-8-13)16(22)20-10-9-14(21)12-20/h4-8,15H,9-12H2,1-3H3,(H,19,23)/t15-/m0/s1
InChIKey
HBWZHFLQZRQIHA-HNNXBMFYSA-N
Compound name
tert-butyl N-[(2S)-1-oxo-1-(3-oxopyrrolidin-1-yl)-3-phenylpropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

332.1736 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.18088 179.9
[M+Na]+ 355.16282 182.9
[M-H]- 331.16632 184.5
[M+NH4]+ 350.20742 193.3
[M+K]+ 371.13676 181.3
[M+H-H2O]+ 315.17086 172.1
[M+HCOO]- 377.17180 197.4
[M+CH3COO]- 391.18745 209.4
[M+Na-2H]- 353.14827 179.0
[M]+ 332.17305 179.5
[M]- 332.17415 179.5
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

patents stripe