CID 157009929

Apigenin 6-c-arabinosyl-8-c-glucoside

Structural Information

Molecular Formula
C31H36O18
SMILES
C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C(=C3O2)C4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C5[C@H]([C@@H]([C@H](O5)CO)O)O)O)O[C@H]6[C@H]([C@@H]([C@H](O6)CO)O)O
InChI
InChI=1S/C31H36O18/c32-6-13-19(36)24(41)26(43)30(48-13)18-23(40)17(29-25(42)20(37)14(7-33)47-29)22(39)16-11(35)5-12(46-28(16)18)9-1-3-10(4-2-9)45-31-27(44)21(38)15(8-34)49-31/h1-5,13-15,19-21,24-27,29-34,36-44H,6-8H2/t13-,14-,15-,19-,20-,21-,24+,25+,26-,27+,29?,30?,31-/m1/s1
InChIKey
UNUHPRIQUMNECB-AJWCUTEPSA-N
Compound name
6-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[4-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyphenyl]-5,7-dihydroxy-8-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

696.1902 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 697.19748 253.3
[M+Na]+ 719.17942 257.3
[M-H]- 695.18292 251.8
[M+NH4]+ 714.22402 255.8
[M+K]+ 735.15336 263.1
[M+H-H2O]+ 679.18746 248.9
[M+HCOO]- 741.18840 257.1
[M+CH3COO]- 755.20405 260.6
[M+Na-2H]- 717.16487 271.5
[M]+ 696.18965 261.5
[M]- 696.19075 261.5
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.