CID 6476074

(3r,4s)-2-oxopyrrolidine-3,4-diyl (2e,2'e)bis[3-(3,4-dihydroxyphenyl)acrylate]

Structural Information

Molecular Formula
C22H19NO9
SMILES
C1[C@@H]([C@H](C(=O)N1)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O
InChI
InChI=1S/C22H19NO9/c24-14-5-1-12(9-16(14)26)3-7-19(28)31-18-11-23-22(30)21(18)32-20(29)8-4-13-2-6-15(25)17(27)10-13/h1-10,18,21,24-27H,11H2,(H,23,30)/b7-3+,8-4+/t18-,21+/m0/s1
InChIKey
YCOPYSASMGKUMM-LVWDJMLRSA-N
Compound name
[(3S,4R)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-5-oxopyrrolidin-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

441.106 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.11328 198.4
[M+Na]+ 464.09522 202.6
[M-H]- 440.09872 200.6
[M+NH4]+ 459.13982 203.9
[M+K]+ 480.06916 198.1
[M+H-H2O]+ 424.10326 190.2
[M+HCOO]- 486.10420 210.7
[M+CH3COO]- 500.11985 217.5
[M+Na-2H]- 462.08067 192.9
[M]+ 441.10545 197.2
[M]- 441.10655 197.2
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.