CID 101633397

[(2r,3s,4s,5r,6s)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-6-methoxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-methylbutanoate

Structural Information

Molecular Formula
C27H30O13
SMILES
CCC(C)C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(C(=C3C(=C2)OC(=CC3=O)C4=CC(=C(C=C4)O)O)O)OC)O)O)O
InChI
InChI=1S/C27H30O13/c1-4-11(2)26(35)37-10-19-21(31)23(33)24(34)27(40-19)39-18-9-17-20(22(32)25(18)36-3)15(30)8-16(38-17)12-5-6-13(28)14(29)7-12/h5-9,11,19,21,23-24,27-29,31-34H,4,10H2,1-3H3/t11?,19-,21-,23+,24-,27-/m1/s1
InChIKey
SLCJQMHYGNUWLY-GNSQAMLXSA-N
Compound name
[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-6-methoxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

562.16864 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.17592 228.8
[M+Na]+ 585.15786 232.3
[M-H]- 561.16136 233.5
[M+NH4]+ 580.20246 226.9
[M+K]+ 601.13180 235.6
[M+H-H2O]+ 545.16590 218.4
[M+HCOO]- 607.16684 234.0
[M+CH3COO]- 621.18249 250.2
[M+Na-2H]- 583.14331 253.8
[M]+ 562.16809 235.4
[M]- 562.16919 235.4
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.