CID 162867495

[(2r,3s,4s,5r,6s)-6-[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (e)-2-methylbut-2-enoate

Structural Information

Molecular Formula
C26H26O13
SMILES
C/C=C(\C)/C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O)C4=CC(=C(C=C4)O)O)O)O)O)O
InChI
InChI=1S/C26H26O13/c1-3-10(2)25(35)36-9-17-19(30)21(32)23(34)26(39-17)37-12-7-15(29)18-16(8-12)38-24(22(33)20(18)31)11-4-5-13(27)14(28)6-11/h3-8,17,19,21,23,26-30,32-34H,9H2,1-2H3/b10-3+/t17-,19-,21+,23-,26-/m1/s1
InChIKey
AMTJHZIQBTUFSJ-UCQWASHOSA-N
Compound name
[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-2-methylbut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

546.1373 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.14458 224.4
[M+Na]+ 569.12652 228.3
[M-H]- 545.13002 228.1
[M+NH4]+ 564.17112 222.5
[M+K]+ 585.10046 230.5
[M+H-H2O]+ 529.13456 214.4
[M+HCOO]- 591.13550 228.6
[M+CH3COO]- 605.15115 245.2
[M+Na-2H]- 567.11197 248.1
[M]+ 546.13675 239.3
[M]- 546.13785 239.3
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.