CID 53239460

Chembl2146608

Structural Information

Molecular Formula
C35H32O15
SMILES
COC(=O)C1(C[C@H](C([C@@H](C1)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)OC(=O)/C=C/C4=CC(=C(C=C4)O)O)O
InChI
InChI=1S/C35H32O15/c1-47-34(45)35(46)17-28(48-30(42)11-5-19-2-8-22(36)25(39)14-19)33(50-32(44)13-7-21-4-10-24(38)27(41)16-21)29(18-35)49-31(43)12-6-20-3-9-23(37)26(40)15-20/h2-16,28-29,33,36-41,46H,17-18H2,1H3/b11-5+,12-6+,13-7+/t28-,29-,33?,35?/m1/s1
InChIKey
IUYABVGRAQOSDI-FTNZMWSISA-N
Compound name
methyl (3R,5R)-3,4,5-tris[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1-hydroxycyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

692.17413 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 693.18141 236.8
[M+Na]+ 715.16335 242.3
[M-H]- 691.16685 237.9
[M+NH4]+ 710.20795 239.2
[M+K]+ 731.13729 229.6
[M+H-H2O]+ 675.17139 218.8
[M+HCOO]- 737.17233 241.1
[M+CH3COO]- 751.18798 265.3
[M+Na-2H]- 713.14880 259.5
[M]+ 692.17358 253.5
[M]- 692.17468 253.5
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.