CID 102236564

(z)-3-(3,4-dihydroxyphenyl)-2-[5-[(e)-3-[(1r)-1-[(3,4-dihydroxyphenyl)methyl]-2-methoxy-2-oxo-ethoxy]-3-oxo-prop-1-enyl]-2-hydroxy-phenoxy]prop-2-enoic acid

Structural Information

Molecular Formula
C28H24O12
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)O
InChI
InChI=1S/C28H24O12/c1-38-28(37)25(14-17-4-7-19(30)22(33)11-17)40-26(34)9-5-15-2-8-20(31)23(12-15)39-24(27(35)36)13-16-3-6-18(29)21(32)10-16/h2-13,25,29-33H,14H2,1H3,(H,35,36)/b9-5+,24-13-/t25-/m1/s1
InChIKey
KBDBZONPNAWXQF-DXYNCXEASA-N
Compound name
(Z)-3-(3,4-dihydroxyphenyl)-2-[5-[(E)-3-[(2R)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]-2-hydroxyphenoxy]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

552.1268 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.13408 221.4
[M+Na]+ 575.11602 222.3
[M-H]- 551.11952 223.0
[M+NH4]+ 570.16062 220.3
[M+K]+ 591.08996 221.9
[M+H-H2O]+ 535.12406 211.3
[M+HCOO]- 597.12500 230.8
[M+CH3COO]- 611.14065 240.6
[M+Na-2H]- 573.10147 214.2
[M]+ 552.12625 224.2
[M]- 552.12735 224.2
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.