CID 102471953

5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-8-(3-methylbut-2-enyl)-3-[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one

Structural Information

Molecular Formula
C27H30O11
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=C(C(=CC(=C3C2=O)O)O)CC=C(C)C)C4=CC(=C(C=C4)OC)O)O)O)O
InChI
InChI=1S/C27H30O11/c1-11(2)5-7-14-15(28)10-17(30)19-21(32)26(38-27-23(34)22(33)20(31)12(3)36-27)24(37-25(14)19)13-6-8-18(35-4)16(29)9-13/h5-6,8-10,12,20,22-23,27-31,33-34H,7H2,1-4H3/t12-,20-,22+,23+,27-/m0/s1
InChIKey
MJCAZJRHCYZNAX-ABEYBZLDSA-N
Compound name
5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-8-(3-methylbut-2-enyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

530.17883 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.18611 227.5
[M+Na]+ 553.16805 233.2
[M-H]- 529.17155 232.7
[M+NH4]+ 548.21265 227.6
[M+K]+ 569.14199 233.7
[M+H-H2O]+ 513.17609 217.6
[M+HCOO]- 575.17703 233.4
[M+CH3COO]- 589.19268 245.5
[M+Na-2H]- 551.15350 222.1
[M]+ 530.17828 232.3
[M]- 530.17938 232.3
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.