CID 154699753

Ns00117916

Structural Information

Molecular Formula
C27H30O12
SMILES
COC1=C(C=CC(=C1)CCC(=O)C=C(/C=C/C2=CC(=C(C=C2)OC3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)OC)O)O
InChI
InChI=1S/C27H30O12/c1-36-20-11-14(5-9-18(20)30)3-7-16(28)13-17(29)8-4-15-6-10-19(21(12-15)37-2)38-27-24(33)22(31)23(32)25(39-27)26(34)35/h4-6,8-13,22-25,27,29-33H,3,7H2,1-2H3,(H,34,35)/b8-4+,17-13?/t22-,23-,24+,25-,27?/m0/s1
InChIKey
ZFOZPSZKYIDVAB-GHUBHWTBSA-N
Compound name
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[4-[(1E)-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-5-oxohepta-1,3-dienyl]-2-methoxyphenoxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

546.1737 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.18098 223.1
[M+Na]+ 569.16292 223.9
[M-H]- 545.16642 224.9
[M+NH4]+ 564.20752 221.6
[M+K]+ 585.13686 224.0
[M+H-H2O]+ 529.17096 213.3
[M+HCOO]- 591.17190 229.4
[M+CH3COO]- 605.18755 242.7
[M+Na-2H]- 567.14837 215.4
[M]+ 546.17315 225.3
[M]- 546.17425 225.3
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

No patent data available for this compound.