CID 6474385

(1s,3r,4s,5r)-1-acetyl-3,5-dihydroxycyclohexane-1,4-diyl (2e,2'e)bis[3-(3,4-dihydroxyphenyl)acrylate]

Structural Information

Molecular Formula
C26H26O11
SMILES
CC(=O)C1(C[C@H](C([C@@H](C1)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O
InChI
InChI=1S/C26H26O11/c1-14(27)26(37-24(35)9-5-16-3-7-18(29)20(31)11-16)12-21(32)25(22(33)13-26)36-23(34)8-4-15-2-6-17(28)19(30)10-15/h2-11,21-22,25,28-33H,12-13H2,1H3/b8-4+,9-5+/t21-,22-,25?,26?/m1/s1
InChIKey
ZFEVKBMQYDBZRR-KEFKJONMSA-N
Compound name
[(2R,6R)-4-acetyl-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2,6-dihydroxycyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

514.1475 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.15478 214.6
[M+Na]+ 537.13672 217.0
[M-H]- 513.14022 215.9
[M+NH4]+ 532.18132 217.8
[M+K]+ 553.11066 215.1
[M+H-H2O]+ 497.14476 206.8
[M+HCOO]- 559.14570 222.3
[M+CH3COO]- 573.16135 232.9
[M+Na-2H]- 535.12217 208.8
[M]+ 514.14695 213.8
[M]- 514.14805 213.8
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.