CID 85228900

2',7-dihydroxy-4'-methoxy-8-prenylflavan 2',7-diglucoside

Structural Information

Molecular Formula
C33H44O14
SMILES
CC(=CCC1=C(C=CC2=C1OC(CC2)C3=C(C=C(C=C3)OC)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)C
InChI
InChI=1S/C33H44O14/c1-15(2)4-8-19-21(44-32-29(40)27(38)25(36)23(13-34)46-32)11-6-16-5-10-20(43-31(16)19)18-9-7-17(42-3)12-22(18)45-33-30(41)28(39)26(37)24(14-35)47-33/h4,6-7,9,11-12,20,23-30,32-41H,5,8,10,13-14H2,1-3H3
InChIKey
OZZNZDSQQZCOEV-UHFFFAOYSA-N
Compound name
2-(hydroxymethyl)-6-[[2-[4-methoxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-8-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-7-yl]oxy]oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

664.27313 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 665.28041 251.0
[M+Na]+ 687.26235 253.7
[M-H]- 663.26585 246.3
[M+NH4]+ 682.30695 251.9
[M+K]+ 703.23629 249.6
[M+H-H2O]+ 647.27039 242.3
[M+HCOO]- 709.27133 253.5
[M+CH3COO]- 723.28698 257.3
[M+Na-2H]- 685.24780 275.3
[M]+ 664.27258 260.5
[M]- 664.27368 260.5
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.