CID 5278777

Methyl 2-[[1-[1-(benzotriazol-1-ylmethylcarbamoyl)butyl]-4-oxo-azetidine-2-carbonyl]amino]-3-phenyl-propanoate

Structural Information

Molecular Formula
C26H30N6O5
SMILES
CCCC(C(=O)NCN1C2=CC=CC=C2N=N1)N3C(CC3=O)C(=O)NC(CC4=CC=CC=C4)C(=O)OC
InChI
InChI=1S/C26H30N6O5/c1-3-9-21(24(34)27-16-31-20-13-8-7-12-18(20)29-30-31)32-22(15-23(32)33)25(35)28-19(26(36)37-2)14-17-10-5-4-6-11-17/h4-8,10-13,19,21-22H,3,9,14-16H2,1-2H3,(H,27,34)(H,28,35)
InChIKey
AOEWQAARPKKVJK-UHFFFAOYSA-N
Compound name
methyl 2-[[1-[1-(benzotriazol-1-ylmethylamino)-1-oxopentan-2-yl]-4-oxoazetidine-2-carbonyl]amino]-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

506.22778 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.23506 226.4
[M+Na]+ 529.21700 225.8
[M-H]- 505.22050 230.6
[M+NH4]+ 524.26160 221.7
[M+K]+ 545.19094 226.4
[M+H-H2O]+ 489.22504 207.5
[M+HCOO]- 551.22598 239.2
[M+CH3COO]- 565.24163 248.6
[M+Na-2H]- 527.20245 222.6
[M]+ 506.22723 237.7
[M]- 506.22833 237.7
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.