CID 3009562

Chembl72375

Structural Information

Molecular Formula
C20H27NO5
SMILES
CC(C)(C)OC(=O)C1(CC(=O)N1C(=O)OC(C)(C)C)CC2=CC=CC=C2
InChI
InChI=1S/C20H27NO5/c1-18(2,3)25-16(23)20(12-14-10-8-7-9-11-14)13-15(22)21(20)17(24)26-19(4,5)6/h7-11H,12-13H2,1-6H3
InChIKey
NXUAJJVBOPAWIB-UHFFFAOYSA-N
Compound name
ditert-butyl 2-benzyl-4-oxoazetidine-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

361.18893 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.19621 187.6
[M+Na]+ 384.17815 191.8
[M-H]- 360.18165 192.4
[M+NH4]+ 379.22275 194.6
[M+K]+ 400.15209 194.1
[M+H-H2O]+ 344.18619 176.2
[M+HCOO]- 406.18713 201.8
[M+CH3COO]- 420.20278 216.2
[M+Na-2H]- 382.16360 189.4
[M]+ 361.18838 200.9
[M]- 361.18948 200.9
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.