CID 496415

Nsc688883

Structural Information

Molecular Formula
C36H37NO6
SMILES
CC(C1=CC=CC=C1)N2C(C(C2=O)OCC3=CC=CC=C3)C(COC(=O)COCC4=CC=CC=C4)OCC5=CC=CC=C5
InChI
InChI=1S/C36H37NO6/c1-27(31-20-12-5-13-21-31)37-34(35(36(37)39)43-24-30-18-10-4-11-19-30)32(41-23-29-16-8-3-9-17-29)25-42-33(38)26-40-22-28-14-6-2-7-15-28/h2-21,27,32,34-35H,22-26H2,1H3
InChIKey
SSTJFGXHGQXFOL-UHFFFAOYSA-N
Compound name
[2-[4-oxo-1-(1-phenylethyl)-3-phenylmethoxyazetidin-2-yl]-2-phenylmethoxyethyl] 2-phenylmethoxyacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

579.2621 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 580.26938 241.1
[M+Na]+ 602.25132 239.0
[M-H]- 578.25482 251.4
[M+NH4]+ 597.29592 234.2
[M+K]+ 618.22526 238.5
[M+H-H2O]+ 562.25936 220.0
[M+HCOO]- 624.26030 254.4
[M+CH3COO]- 638.27595 256.0
[M+Na-2H]- 600.23677 236.3
[M]+ 579.26155 252.4
[M]- 579.26265 252.4
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.