CID 3009564

Chembl424045

Structural Information

Molecular Formula
C23H27NO4
SMILES
CC(C)(C)OC(=O)C1(CCN1C(=O)OCC2=CC=CC=C2)CC3=CC=CC=C3
InChI
InChI=1S/C23H27NO4/c1-22(2,3)28-20(25)23(16-18-10-6-4-7-11-18)14-15-24(23)21(26)27-17-19-12-8-5-9-13-19/h4-13H,14-17H2,1-3H3
InChIKey
QIZVCNXUAROOEI-UHFFFAOYSA-N
Compound name
1-O-benzyl 2-O-tert-butyl 2-benzylazetidine-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

381.194 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.201276 194.7
[M+Na]+ 404.183218 197.6
[M-H]- 380.186724 201.7
[M+NH4]+ 399.227823 200.0
[M+K]+ 420.157158 198.1
[M+H-H2O]+ 364.191260 180.2
[M+HCOO]- 426.192201 210.3
[M+CH3COO]- 440.207851 218.6
[M+Na-2H]- 402.168666 196.3
[M]+ 381.19345142 205.7
[M]- 381.19454858 205.7
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.