CID 129905773

Methyl (2r)-3-(3,4-dihydroxyphenyl)-2-[(e)-3-[3-[(z)-2-(3,4-dihydroxyphenyl)-1-methoxycarbonyl-vinyloxy]-4-hydroxy-phenyl]prop-2-enoyl]oxy-propanoate

Structural Information

Molecular Formula
C29H26O12
SMILES
COC(=O)[C@@H](CC1=CC(=C(C=C1)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O/C(=C\C3=CC(=C(C=C3)O)O)/C(=O)OC
InChI
InChI=1S/C29H26O12/c1-38-28(36)25(14-17-4-7-19(30)22(33)11-17)40-24-13-16(3-9-21(24)32)6-10-27(35)41-26(29(37)39-2)15-18-5-8-20(31)23(34)12-18/h3-14,26,30-34H,15H2,1-2H3/b10-6+,25-14-/t26-/m1/s1
InChIKey
GZHAFBZNQAVVPJ-YSTBVXBHSA-N
Compound name
methyl (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[3-[(Z)-1-(3,4-dihydroxyphenyl)-3-methoxy-3-oxoprop-1-en-2-yl]oxy-4-hydroxyphenyl]prop-2-enoyl]oxypropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

566.14246 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.14974 225.7
[M+Na]+ 589.13168 226.8
[M-H]- 565.13518 228.5
[M+NH4]+ 584.17628 224.8
[M+K]+ 605.10562 226.8
[M+H-H2O]+ 549.13972 215.3
[M+HCOO]- 611.14066 236.3
[M+CH3COO]- 625.15631 244.4
[M+Na-2H]- 587.11713 218.5
[M]+ 566.14191 230.5
[M]- 566.14301 230.5
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.