CID 102574990

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

Structural Information

Molecular Formula
C27H30O18
SMILES
C1=CC(=C(C=C1C2=C(C(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O
InChI
InChI=1S/C27H30O18/c28-5-12-16(33)20(37)22(39)26(43-12)42-11-4-10-14(18(35)15(11)32)19(36)25(24(41-10)7-1-2-8(30)9(31)3-7)45-27-23(40)21(38)17(34)13(6-29)44-27/h1-4,12-13,16-17,20-23,26-35,37-40H,5-6H2/t12-,13-,16-,17-,20+,21+,22-,23-,26-,27+/m1/s1
InChIKey
RITGTALMSVHEIN-DACDWZHXSA-N
Compound name
2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-3,7-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

642.1432 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 643.15048 237.5
[M+Na]+ 665.13242 241.1
[M-H]- 641.13592 233.2
[M+NH4]+ 660.17702 238.9
[M+K]+ 681.10636 238.1
[M+H-H2O]+ 625.14046 231.8
[M+HCOO]- 687.14140 240.8
[M+CH3COO]- 701.15705 244.8
[M+Na-2H]- 663.11787 261.2
[M]+ 642.14265 245.4
[M]- 642.14375 245.4
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.