CID 44257935

Isoorientin 6''-o-glucoside

Structural Information

Molecular Formula
C26H28O16
SMILES
C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)[C@H]4C([C@H]([C@@H](C(O4)O[C@H]5C([C@H]([C@@H](C(O5)CO)O)O)O)O)O)O)O)O)O
InChI
InChI=1S/C26H28O16/c27-6-14-17(32)19(34)22(37)25(40-14)42-26-23(38)20(35)21(36)24(41-26)16-11(31)5-13-15(18(16)33)10(30)4-12(39-13)7-1-2-8(28)9(29)3-7/h1-5,14,17,19-29,31-38H,6H2/t14?,17-,19+,20-,21?,22?,23+,24+,25+,26?/m1/s1
InChIKey
PKNXIIKRAPQZNT-ATVSXTNHSA-N
Compound name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,4R,5S)-3,4,5-trihydroxy-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

596.13776 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.14504 229.3
[M+Na]+ 619.12698 230.1
[M+NH4]+ 614.17158 229.4
[M+K]+ 635.10092 236.2
[M-H]- 595.13048 223.0
[M+Na-2H]- 617.11243 248.8
[M]+ 596.13721 227.4
[M]- 596.13831 227.4
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.