CID 14841203

(2s,3s,4s,5r,6s)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-3-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

Structural Information

Molecular Formula
C33H38O22
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C6=CC(=C(C=C6)O)O)O)O)O)O)O)O
InChI
InChI=1S/C33H38O22/c1-8-17(37)20(40)24(44)31(50-8)49-7-15-18(38)21(41)25(45)33(53-15)54-28-19(39)16-13(36)5-10(51-32-26(46)22(42)23(43)29(55-32)30(47)48)6-14(16)52-27(28)9-2-3-11(34)12(35)4-9/h2-6,8,15,17-18,20-26,29,31-38,40-46H,7H2,1H3,(H,47,48)/t8-,15+,17-,18+,20+,21-,22-,23-,24+,25+,26+,29-,31+,32+,33-/m0/s1
InChIKey
NYEMNXLOIMNTDU-YEWWWMHDSA-N
Compound name
(2S,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

786.1855 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 787.19278 263.7
[M+Na]+ 809.17472 266.4
[M-H]- 785.17822 261.3
[M+NH4]+ 804.21932 265.4
[M+K]+ 825.14866 263.7
[M+H-H2O]+ 769.18276 260.9
[M+HCOO]- 831.18370 266.7
[M+CH3COO]- 845.19935 270.0
[M+Na-2H]- 807.16017 290.1
[M]+ 786.18495 273.0
[M]- 786.18605 273.0
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.