CID 14299117

2-(3,4-dihydroxyphenyl)-3-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-5,7-dihydroxychromen-4-one

Structural Information

Molecular Formula
C33H40O20
SMILES
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)OC6C(C(C(C(O6)C)O)O)O)O)O)O)O)O
InChI
InChI=1S/C33H40O20/c1-9-19(38)23(42)26(45)31(48-9)47-8-17-21(40)25(44)30(53-32-27(46)24(43)20(39)10(2)49-32)33(51-17)52-29-22(41)18-15(37)6-12(34)7-16(18)50-28(29)11-3-4-13(35)14(36)5-11/h3-7,9-10,17,19-21,23-27,30-40,42-46H,8H2,1-2H3
InChIKey
HKNBJSRIYRDSLB-UHFFFAOYSA-N
Compound name
2-(3,4-dihydroxyphenyl)-3-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-5,7-dihydroxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

7
Patents

756.2113 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 757.218576 259.7
[M+Na]+ 779.200518 263.1
[M-H]- 755.204024 256.1
[M+NH4]+ 774.245123 261.4
[M+K]+ 795.174458 260.2
[M+H-H2O]+ 739.208560 256.9
[M+HCOO]- 801.209501 262.7
[M+CH3COO]- 815.225151 266.2
[M+Na-2H]- 777.185966 285.9
[M]+ 756.21075142 269.0
[M]- 756.21184858 269.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe