CID 6475726

(e)-3-(3,4-dihydroxy-phenyl)-acrylic acid (2r,3s,4r,5r,6r)-6-[2-(3,4-dihydroxy-phenyl)-ethoxy]-5-hydroxy-2-hydroxymethyl-4-(2,3,4-trihydroxy-5-methyl-cyclohexyloxy)-tetrahydro-pyran-3-yl ester

Structural Information

Molecular Formula
C30H38O14
SMILES
CC1CC(C(C(C1O)O)O)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)O)O
InChI
InChI=1S/C30H38O14/c1-14-10-21(25(38)26(39)24(14)37)42-29-27(40)30(41-9-8-16-3-6-18(33)20(35)12-16)43-22(13-31)28(29)44-23(36)7-4-15-2-5-17(32)19(34)11-15/h2-7,11-12,14,21-22,24-35,37-40H,8-10,13H2,1H3/b7-4+/t14?,21?,22-,24?,25?,26?,27-,28-,29-,30-/m1/s1
InChIKey
SOOWAABBROYZHA-WGWOCMDTSA-N
Compound name
[(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-(2,3,4-trihydroxy-5-methylcyclohexyl)oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

622.22614 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.23342 235.0
[M+Na]+ 645.21536 239.4
[M-H]- 621.21886 231.2
[M+NH4]+ 640.25996 236.1
[M+K]+ 661.18930 232.4
[M+H-H2O]+ 605.22340 221.6
[M+HCOO]- 667.22434 238.1
[M+CH3COO]- 681.23999 256.0
[M+Na-2H]- 643.20081 257.9
[M]+ 622.22559 242.9
[M]- 622.22669 242.9
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.