CID 5481980

Dtxsid901349664

Structural Information

Molecular Formula
C39H50O19
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)O[C@@H]4C[C@@H]([C@H]([C@@H]([C@H]4O)O)O)CO)O)C5=CC=C(C=C5)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O
InChI
InChI=1S/C39H50O19/c1-14(2)4-9-19-21(54-22-10-17(12-40)26(45)30(49)27(22)46)11-20(43)24-29(48)36(34(56-35(19)24)16-5-7-18(42)8-6-16)57-39-37(32(51)25(44)15(3)53-39)58-38-33(52)31(50)28(47)23(13-41)55-38/h4-8,11,15,17,22-23,25-28,30-33,37-47,49-52H,9-10,12-13H2,1-3H3/t15-,17+,22+,23+,25-,26+,27-,28+,30-,31-,32+,33+,37+,38-,39-/m0/s1
InChIKey
ZOIXTVDCTOAUDQ-VYNCXLEOSA-N
Compound name
3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-7-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

822.2946 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 823.30188 270.8
[M+Na]+ 845.28382 274.9
[M-H]- 821.28732 268.4
[M+NH4]+ 840.32842 272.7
[M+K]+ 861.25776 269.7
[M+H-H2O]+ 805.29186 264.5
[M+HCOO]- 867.29280 273.9
[M+CH3COO]- 881.30845 277.0
[M+Na-2H]- 843.26927 297.7
[M]+ 822.29405 282.3
[M]- 822.29515 282.3
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.