CID 5911936

617697-40-2

Structural Information

Molecular Formula
C32H31NO8
SMILES
COC1=C(C=CC(=C1)C2/C(=C(/C3=CC4=C(C=C3)OCCO4)\O)/C(=O)C(=O)N2CC5CCCO5)OCC6=CC=CC=C6
InChI
InChI=1S/C32H31NO8/c1-37-26-16-21(9-11-24(26)41-19-20-6-3-2-4-7-20)29-28(31(35)32(36)33(29)18-23-8-5-13-38-23)30(34)22-10-12-25-27(17-22)40-15-14-39-25/h2-4,6-7,9-12,16-17,23,29,34H,5,8,13-15,18-19H2,1H3/b30-28+
InChIKey
PYXORPQVGJMCGV-SJCQXOIGSA-N
Compound name
(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

557.20496 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 558.21224 230.1
[M+Na]+ 580.19418 232.5
[M-H]- 556.19768 245.2
[M+NH4]+ 575.23878 231.3
[M+K]+ 596.16812 231.7
[M+H-H2O]+ 540.20222 220.9
[M+HCOO]- 602.20316 239.6
[M+CH3COO]- 616.21881 236.0
[M+Na-2H]- 578.17963 222.5
[M]+ 557.20441 230.9
[M]- 557.20551 230.9
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.