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 231.1
[M+Na]+ 619.12698 234.9
[M-H]- 595.13048 226.5
[M+NH4]+ 614.17158 232.5
[M+K]+ 635.10092 232.0
[M+H-H2O]+ 579.13502 224.6
[M+HCOO]- 641.13596 234.6
[M+CH3COO]- 655.15161 238.7
[M+Na-2H]- 617.11243 254.7
[M]+ 596.13721 240.1
[M]- 596.13831 240.1
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.