CID 131752011

Pallidol 3,3''-diglucoside

Structural Information

Molecular Formula
C40H42O16
SMILES
C1=CC(=CC=C1C2C3C(C(C4=C3C=C(C=C4O)OC5C(C(C(C(O5)CO)O)O)O)C6=CC=C(C=C6)O)C7=C2C(=CC(=C7)OC8C(C(C(C(O8)CO)O)O)O)O)O
InChI
InChI=1S/C40H42O16/c41-13-25-33(47)35(49)37(51)39(55-25)53-19-9-21-29(23(45)11-19)27(15-1-5-17(43)6-2-15)31-22-10-20(54-40-38(52)36(50)34(48)26(14-42)56-40)12-24(46)30(22)28(32(21)31)16-3-7-18(44)8-4-16/h1-12,25-28,31-52H,13-14H2
InChIKey
BYOGHJOVDNNJNN-UHFFFAOYSA-N
Compound name
2-[[1,6-dihydroxy-5,10-bis(4-hydroxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4b,5,9b,10-tetrahydroindeno[2,1-a]inden-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

778.2473 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 779.25458 267.7
[M+Na]+ 801.23652 275.4
[M-H]- 777.24002 267.4
[M+NH4]+ 796.28112 271.5
[M+K]+ 817.21046 277.5
[M+H-H2O]+ 761.24456 258.3
[M+HCOO]- 823.24550 272.5
[M+CH3COO]- 837.26115 275.6
[M+Na-2H]- 799.22197 284.3
[M]+ 778.24675 283.3
[M]- 778.24785 283.3
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.