CID 5278797

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

Structural Information

Molecular Formula
C29H28N6O5
SMILES
COC(=O)C(CC1=CC=CC=C1)NC(=O)C2CC(=O)N2C(C3=CC=CC=C3)C(=O)NCN4C5=CC=CC=C5N=N4
InChI
InChI=1S/C29H28N6O5/c1-40-29(39)22(16-19-10-4-2-5-11-19)31-27(37)24-17-25(36)35(24)26(20-12-6-3-7-13-20)28(38)30-18-34-23-15-9-8-14-21(23)32-33-34/h2-15,22,24,26H,16-18H2,1H3,(H,30,38)(H,31,37)
InChIKey
KFAFTDWEZHYYFK-UHFFFAOYSA-N
Compound name
methyl 2-[[1-[2-(benzotriazol-1-ylmethylamino)-2-oxo-1-phenylethyl]-4-oxoazetidine-2-carbonyl]amino]-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

540.2121 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.21938 229.8
[M+Na]+ 563.20132 228.9
[M-H]- 539.20482 236.8
[M+NH4]+ 558.24592 223.1
[M+K]+ 579.17526 228.8
[M+H-H2O]+ 523.20936 209.8
[M+HCOO]- 585.21030 242.6
[M+CH3COO]- 599.22595 253.2
[M+Na-2H]- 561.18677 227.3
[M]+ 540.21155 239.3
[M]- 540.21265 239.3
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.