CID 74978112

Kaempferol 7-cellobioside 3-sophoroside

Structural Information

Molecular Formula
C39H50O26
SMILES
C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)OC5C(C(C(C(O5)CO)O)O)O)O)O)O)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)O
InChI
InChI=1S/C39H50O26/c40-7-16-21(46)25(50)29(54)37(59-16)63-33-19(10-43)62-36(31(56)28(33)53)57-13-5-14(45)20-15(6-13)58-32(11-1-3-12(44)4-2-11)34(24(20)49)64-39-35(27(52)23(48)18(9-42)61-39)65-38-30(55)26(51)22(47)17(8-41)60-38/h1-6,16-19,21-23,25-31,33,35-48,50-56H,7-10H2
InChIKey
ARCGCLWCGQKSSN-UHFFFAOYSA-N
Compound name
7-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

934.25903 Da
Monoisotopic Mass

-4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 935.26631 284.3
[M+Na]+ 957.24825 287.4
[M-H]- 933.25175 282.0
[M+NH4]+ 952.29285 286.2
[M+K]+ 973.22219 285.9
[M+H-H2O]+ 917.25629 285.5
[M+HCOO]- 979.25723 287.0
[M+CH3COO]- 993.27288 289.7
[M+Na-2H]- 955.23370 312.6
[M]+ 934.25848 291.5
[M]- 934.25958 291.5
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.