CID 382145

Nsc669589

Structural Information

Molecular Formula
C33H31NO6
SMILES
C1=CC=C(C=C1)COC2=CC=C(C=C2)NC(=O)CCC(C(=O)OCC3=CC=CC=C3)C(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C33H31NO6/c35-31(34-28-16-18-29(19-17-28)38-22-25-10-4-1-5-11-25)21-20-30(32(36)39-23-26-12-6-2-7-13-26)33(37)40-24-27-14-8-3-9-15-27/h1-19,30H,20-24H2,(H,34,35)
InChIKey
OLHZWRVKHSBGKN-UHFFFAOYSA-N
Compound name
dibenzyl 2-[3-oxo-3-(4-phenylmethoxyanilino)propyl]propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

537.21515 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 538.22243 232.3
[M+Na]+ 560.20437 231.1
[M-H]- 536.20787 242.2
[M+NH4]+ 555.24897 234.2
[M+K]+ 576.17831 227.4
[M+H-H2O]+ 520.21241 218.6
[M+HCOO]- 582.21335 250.5
[M+CH3COO]- 596.22900 247.5
[M+Na-2H]- 558.18982 230.6
[M]+ 537.21460 234.7
[M]- 537.21570 234.7
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.