CID 101673967

2-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-4-one

Structural Information

Molecular Formula
C34H42O22
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)CO)O)O)O)C6=CC(=C(C(=C6)OC)O)O)O)O)O)O)O)O
InChI
InChI=1S/C34H42O22/c1-9-19(38)24(43)27(46)32(51-9)50-8-17-22(41)26(45)29(48)34(55-17)56-31-23(42)18-12(36)5-11(52-33-28(47)25(44)21(40)16(7-35)54-33)6-14(18)53-30(31)10-3-13(37)20(39)15(4-10)49-2/h3-6,9,16-17,19,21-22,24-29,32-41,43-48H,7-8H2,1-2H3/t9-,16+,17+,19-,21+,22+,24+,25-,26-,27+,28+,29+,32+,33+,34-/m0/s1
InChIKey
OKKLDYKZUSTYOZ-QZSAAOEHSA-N
Compound name
2-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

802.2168 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 803.22408 266.1
[M+Na]+ 825.20602 269.5
[M-H]- 801.20952 263.0
[M+NH4]+ 820.25062 267.8
[M+K]+ 841.17996 266.4
[M+H-H2O]+ 785.21406 264.2
[M+HCOO]- 847.21500 269.0
[M+CH3COO]- 861.23065 272.3
[M+Na-2H]- 823.19147 292.5
[M]+ 802.21625 274.3
[M]- 802.21735 274.3
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.