CID 5495609

7-[(2s,3r,4s,5s,6r)-4,5-dihydroxy-3-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-6-[[(2s,3s,4s,5s,6r)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxy-phenyl)-3-methoxy-chromen-4-one

Structural Information

Molecular Formula
C35H44O21
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=CC(=C4C(=C3)OC(=C(C4=O)OC)C5=CC(=C(C=C5)OC)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)O)O
InChI
InChI=1S/C35H44O21/c1-11-21(39)25(43)28(46)33(51-11)50-10-19-23(41)27(45)32(56-34-29(47)26(44)22(40)18(9-36)54-34)35(55-19)52-13-7-15(38)20-17(8-13)53-30(31(49-3)24(20)42)12-4-5-16(48-2)14(37)6-12/h4-8,11,18-19,21-23,25-29,32-41,43-47H,9-10H2,1-3H3/t11-,18-,19-,21-,22-,23-,25+,26+,27+,28+,29-,32-,33+,34+,35-/m1/s1
InChIKey
FMMWIUGZWKWZCS-KQIXCLBGSA-N
Compound name
7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

800.2375 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 801.24478 268.8
[M+Na]+ 823.22672 272.1
[M-H]- 799.23022 265.5
[M+NH4]+ 818.27132 270.4
[M+K]+ 839.20066 268.2
[M+H-H2O]+ 783.23476 266.0
[M+HCOO]- 845.23570 271.6
[M+CH3COO]- 859.25135 274.8
[M+Na-2H]- 821.21217 294.8
[M]+ 800.23695 277.6
[M]- 800.23805 277.6
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.