CID 101422757

2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-bis[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one

Structural Information

Molecular Formula
C27H30O14
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)C2=C(C(=C3C(=C2O)C(=O)C=C(O3)C4=CC(=C(C=C4)O)O)[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O)O)O)O)O
InChI
InChI=1S/C27H30O14/c1-7-17(31)21(35)23(37)26(39-7)15-19(33)14-12(30)6-13(9-3-4-10(28)11(29)5-9)41-25(14)16(20(15)34)27-24(38)22(36)18(32)8(2)40-27/h3-8,17-18,21-24,26-29,31-38H,1-2H3/t7-,8-,17-,18-,21+,22+,23+,24+,26-,27-/m0/s1
InChIKey
UZQZUGANRMSXPO-PNHGXYHPSA-N
Compound name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-bis[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

578.1636 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 579.17088 230.3
[M+Na]+ 601.15282 235.2
[M-H]- 577.15632 226.2
[M+NH4]+ 596.19742 232.3
[M+K]+ 617.12676 231.0
[M+H-H2O]+ 561.16086 223.9
[M+HCOO]- 623.16180 234.3
[M+CH3COO]- 637.17745 238.5
[M+Na-2H]- 599.13827 255.0
[M]+ 578.16305 241.6
[M]- 578.16415 241.6
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.