CID 118797967

Chebi:131452

Structural Information

Molecular Formula
C32H31O15
SMILES
COC1=CC(=CC(=C1O)OC)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)/C=C\C5=CC(=C(C=C5)O)O)O)O)O)O)O
InChI
InChI=1S/C32H30O15/c1-42-22-8-15(9-23(43-2)27(22)38)31-24(12-17-19(35)10-16(33)11-21(17)45-31)46-32-30(41)29(40)28(39)25(47-32)13-44-26(37)6-4-14-3-5-18(34)20(36)7-14/h3-12,25,28-30,32,39-41H,13H2,1-2H3,(H4-,33,34,35,36,37,38)/p+1/t25-,28-,29+,30-,32-/m1/s1
InChIKey
LIEHUFTYLLDHTI-KWNZYCHBSA-O
Compound name
[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

655.1663 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 656.17358 243.4
[M+Na]+ 678.15552 251.4
[M-H]- 654.15902 241.4
[M+NH4]+ 673.20012 247.3
[M+K]+ 694.12946 242.8
[M+H-H2O]+ 638.16356 234.0
[M+HCOO]- 700.16450 249.0
[M+CH3COO]- 714.18015 256.7
[M+Na-2H]- 676.14097 267.8
[M]+ 655.16575 270.8
[M]- 655.16685 270.8
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.