CID 6476073

(3r,4s)-1-methyl-2-oxopyrrolidine-3,4-diyl (2e,2'e)bis[3-(3,4-dihydroxyphenyl)acrylate]

Structural Information

Molecular Formula
C23H21NO9
SMILES
CN1C[C@@H]([C@H](C1=O)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/C23H21NO9/c1-24-12-19(32-20(29)8-4-13-2-6-15(25)17(27)10-13)22(23(24)31)33-21(30)9-5-14-3-7-16(26)18(28)11-14/h2-11,19,22,25-28H,12H2,1H3/b8-4+,9-5+/t19-,22+/m0/s1
InChIKey
OXJKCFDQFOQTAQ-KRFVIRHPSA-N
Compound name
[(3S,4R)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1-methyl-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

455.12164 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.12892 202.2
[M+Na]+ 478.11086 207.3
[M-H]- 454.11436 206.0
[M+NH4]+ 473.15546 208.1
[M+K]+ 494.08480 203.4
[M+H-H2O]+ 438.11890 193.9
[M+HCOO]- 500.11984 215.7
[M+CH3COO]- 514.13549 223.7
[M+Na-2H]- 476.09631 196.0
[M]+ 455.12109 203.5
[M]- 455.12219 203.5
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.