CID 102177109

3,4-dicaffeoyl-1,5-quinolactone

Structural Information

Molecular Formula
C25H22O11
SMILES
C1[C@@H]2[C@@H]([C@@H](C[C@]1(C(=O)O2)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)OC(=O)/C=C/C4=CC(=C(C=C4)O)O
InChI
InChI=1S/C25H22O11/c26-15-5-1-13(9-17(15)28)3-7-21(30)34-19-11-25(33)12-20(35-24(25)32)23(19)36-22(31)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-29,33H,11-12H2/b7-3+,8-4+/t19-,20-,23-,25+/m1/s1
InChIKey
ZLYIWYCHNAZAQI-PSEXTPKNSA-N
Compound name
[(1R,3R,4R,5R)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

498.1162 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.12348 209.6
[M+Na]+ 521.10542 213.6
[M-H]- 497.10892 212.9
[M+NH4]+ 516.15002 216.3
[M+K]+ 537.07936 212.0
[M+H-H2O]+ 481.11346 203.3
[M+HCOO]- 543.11440 217.8
[M+CH3COO]- 557.13005 230.6
[M+Na-2H]- 519.09087 207.6
[M]+ 498.11565 211.8
[M]- 498.11675 211.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe