CID 5278788

Benzyl 1-[1-(benzotriazol-1-ylmethylcarbamoyl)butyl]-4-oxo-azetidine-2-carboxylate

Structural Information

Molecular Formula
C23H25N5O4
SMILES
CCCC(C(=O)NCN1C2=CC=CC=C2N=N1)N3C(CC3=O)C(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C23H25N5O4/c1-2-8-19(22(30)24-15-27-18-12-7-6-11-17(18)25-26-27)28-20(13-21(28)29)23(31)32-14-16-9-4-3-5-10-16/h3-7,9-12,19-20H,2,8,13-15H2,1H3,(H,24,30)
InChIKey
VXHNVCZXKFUNRH-UHFFFAOYSA-N
Compound name
benzyl 1-[1-(benzotriazol-1-ylmethylamino)-1-oxopentan-2-yl]-4-oxoazetidine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

435.19064 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.19792 206.0
[M+Na]+ 458.17986 209.1
[M-H]- 434.18336 210.5
[M+NH4]+ 453.22446 205.1
[M+K]+ 474.15380 208.0
[M+H-H2O]+ 418.18790 188.0
[M+HCOO]- 480.18884 220.7
[M+CH3COO]- 494.20449 232.6
[M+Na-2H]- 456.16531 204.9
[M]+ 435.19009 217.8
[M]- 435.19119 217.8
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.