CID 177827005

Eriodietyol-5,3'-diglucoside

Structural Information

Molecular Formula
C27H32O16
SMILES
C1[C@H](OC2=C(C1=O)C(=CC(=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC(=C(C=C4)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
InChI
InChI=1S/C27H32O16/c28-7-17-20(33)22(35)24(37)26(42-17)40-14-3-9(1-2-11(14)31)13-6-12(32)19-15(39-13)4-10(30)5-16(19)41-27-25(38)23(36)21(34)18(8-29)43-27/h1-5,13,17-18,20-31,33-38H,6-8H2/t13-,17+,18+,20+,21+,22-,23-,24+,25+,26+,27+/m0/s1
InChIKey
HKQQKSZMCFFSJH-WTNGUOIHSA-N
Compound name
(2S)-7-hydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

612.169 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.17628 235.2
[M+Na]+ 635.15822 237.6
[M-H]- 611.16172 229.4
[M+NH4]+ 630.20282 235.7
[M+K]+ 651.13216 235.3
[M+H-H2O]+ 595.16626 228.1
[M+HCOO]- 657.16720 237.7
[M+CH3COO]- 671.18285 241.8
[M+Na-2H]- 633.14367 258.5
[M]+ 612.16845 240.9
[M]- 612.16955 240.9
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.