CID 6476723

Methyl (4s,5z,6s)-4-[2-[[(3r,4r,5s,6s)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-oxoethyl]-5-ethylidene-6-[(3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4h-pyran-3-carboxylate

Structural Information

Molecular Formula
C31H42O18
SMILES
C/C=C\1/[C@@H](C(=CO[C@H]1OC2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)CC(=O)OCC3[C@@H]([C@H]([C@@H]([C@H](O3)OCCC4=CC(=C(C=C4)O)O)O)O)O
InChI
InChI=1S/C31H42O18/c1-3-14-15(16(28(42)43-2)11-46-29(14)49-31-27(41)24(38)22(36)19(10-32)47-31)9-21(35)45-12-20-23(37)25(39)26(40)30(48-20)44-7-6-13-4-5-17(33)18(34)8-13/h3-5,8,11,15,19-20,22-27,29-34,36-41H,6-7,9-10,12H2,1-2H3/b14-3-/t15-,19+,20?,22+,23-,24-,25+,26-,27+,29-,30-,31?/m0/s1
InChIKey
IQOYABZSYGZAAQ-XHQMDLIKSA-N
Compound name
methyl (4S,5Z,6S)-4-[2-[[(3R,4R,5S,6S)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-2-oxoethyl]-5-ethylidene-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

702.2371 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 703.24438 253.0
[M+Na]+ 725.22632 253.4
[M-H]- 701.22982 249.0
[M+NH4]+ 720.27092 253.1
[M+K]+ 741.20026 249.5
[M+H-H2O]+ 685.23436 244.7
[M+HCOO]- 747.23530 254.7
[M+CH3COO]- 761.25095 258.4
[M+Na-2H]- 723.21177 277.6
[M]+ 702.23655 257.8
[M]- 702.23765 257.8
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.