CID 21676218

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

Structural Information

Molecular Formula
C27H30O16
SMILES
C1=CC(=C(C=C1C2=COC3=C(C(=C(C(=C3C2=O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)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/C27H30O16/c28-4-11-17(33)21(37)23(39)26(42-11)14-19(35)13-16(32)8(7-1-2-9(30)10(31)3-7)6-41-25(13)15(20(14)36)27-24(40)22(38)18(34)12(5-29)43-27/h1-3,6,11-12,17-18,21-24,26-31,33-40H,4-5H2/t11-,12-,17-,18-,21+,22+,23-,24-,26+,27+/m1/s1
InChIKey
RPKHTKXJJJHYOC-BOLWDHOCSA-N
Compound name
3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

610.1534 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.16068 232.4
[M+Na]+ 633.14262 236.6
[M-H]- 609.14612 228.0
[M+NH4]+ 628.18722 234.0
[M+K]+ 649.11656 233.6
[M+H-H2O]+ 593.15066 226.4
[M+HCOO]- 655.15160 236.0
[M+CH3COO]- 669.16725 240.1
[M+Na-2H]- 631.12807 256.8
[M]+ 610.15285 241.9
[M]- 610.15395 241.9
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.