CID 6475731

Chembl59321

Structural Information

Molecular Formula
C25H26O12
SMILES
CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O
InChI
InChI=1S/C25H26O12/c1-34-25-24(37-21(31)9-5-14-3-7-16(27)18(29)11-14)23(33)22(32)19(36-25)12-35-20(30)8-4-13-2-6-15(26)17(28)10-13/h2-11,19,22-29,32-33H,12H2,1H3/b8-4+,9-5+/t19-,22-,23+,24-,25+/m1/s1
InChIKey
APEFOHRBRXSDNC-KDRZKQOXSA-N
Compound name
[(2R,3S,4S,5R,6S)-5-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

518.14246 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.14974 215.9
[M+Na]+ 541.13168 218.2
[M-H]- 517.13518 218.2
[M+NH4]+ 536.17628 215.8
[M+K]+ 557.10562 217.7
[M+H-H2O]+ 501.13972 206.2
[M+HCOO]- 563.14066 223.9
[M+CH3COO]- 577.15631 234.8
[M+Na-2H]- 539.11713 210.1
[M]+ 518.14191 218.0
[M]- 518.14301 218.0
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.