CID 6481094

[(2r,4s,5r,6r)-4-[(3r,4s,5r,6s)-3,4-dihydroxy-5-methoxy-6-methyl-tetrahydropyran-2-yl]-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl] (e)-3-phenylprop-2-enoate

Structural Information

Molecular Formula
C30H38O12
SMILES
C[C@H]1[C@@H]([C@H]([C@H](C(O1)[C@@H]2[C@H]([C@@H](O[C@@H](C2OC(=O)/C=C/C3=CC=CC=C3)CO)OCCC4=CC(=C(C=C4)O)O)O)O)O)OC
InChI
InChI=1S/C30H38O12/c1-16-27(38-2)25(36)26(37)29(40-16)23-24(35)30(39-13-12-18-8-10-19(32)20(33)14-18)41-21(15-31)28(23)42-22(34)11-9-17-6-4-3-5-7-17/h3-11,14,16,21,23-33,35-37H,12-13,15H2,1-2H3/b11-9+/t16-,21+,23+,24+,25-,26+,27-,28?,29?,30+/m0/s1
InChIKey
MRSJLAQBQNDNST-FOXVMDSNSA-N
Compound name
[(2R,4S,5R,6R)-4-[(3R,4S,5R,6S)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-phenylprop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

590.2363 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 591.24358 240.0
[M+Na]+ 613.22552 239.6
[M-H]- 589.22902 245.0
[M+NH4]+ 608.27012 235.5
[M+K]+ 629.19946 240.7
[M+H-H2O]+ 573.23356 228.7
[M+HCOO]- 635.23450 242.7
[M+CH3COO]- 649.25015 252.3
[M+Na-2H]- 611.21097 231.9
[M]+ 590.23575 240.7
[M]- 590.23685 240.7
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.