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]+ 779.254576 267.7
[M+Na]+ 801.236518 275.4
[M-H]- 777.240024 267.4
[M+NH4]+ 796.281123 271.5
[M+K]+ 817.210458 277.5
[M+H-H2O]+ 761.244560 258.3
[M+HCOO]- 823.245501 272.5
[M+CH3COO]- 837.261151 275.6
[M+Na-2H]- 799.221966 284.3
[M]+ 778.24675142 283.3
[M]- 778.24784858 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.