CID 5278774

Chembl197349

Structural Information

Molecular Formula
C23H26N2O4
SMILES
CCCCNC(=O)C(C1=CC=CC=C1)N2C(CC2=O)C(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C23H26N2O4/c1-2-3-14-24-22(27)21(18-12-8-5-9-13-18)25-19(15-20(25)26)23(28)29-16-17-10-6-4-7-11-17/h4-13,19,21H,2-3,14-16H2,1H3,(H,24,27)
InChIKey
ITRGJDGWDLFSCE-UHFFFAOYSA-N
Compound name
benzyl 1-[2-(butylamino)-2-oxo-1-phenylethyl]-4-oxoazetidine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

394.18927 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.19655 197.7
[M+Na]+ 417.17849 198.6
[M-H]- 393.18199 204.1
[M+NH4]+ 412.22309 199.6
[M+K]+ 433.15243 198.5
[M+H-H2O]+ 377.18653 180.9
[M+HCOO]- 439.18747 214.7
[M+CH3COO]- 453.20312 226.2
[M+Na-2H]- 415.16394 195.7
[M]+ 394.18872 207.1
[M]- 394.18982 207.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.