CID 122792

Amorphin flavonoid

Structural Information

Molecular Formula
C34H40O16
SMILES
COC1=C(C=C2C(=C1)C3C(CO2)OC4=C(C3=O)C=CC5=C4CC(O5)C(=C)CO[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@H]([C@@H]([C@H](O7)CO)O)O)OC
InChI
InChI=1S/C34H40O16/c1-13(11-45-34-32(29(40)27(38)22(9-35)49-34)50-33-30(41)28(39)23(10-36)48-33)18-7-16-17(46-18)5-4-14-26(37)25-15-6-20(42-2)21(43-3)8-19(15)44-12-24(25)47-31(14)16/h4-6,8,18,22-25,27-30,32-36,38-41H,1,7,9-12H2,2-3H3/t18?,22-,23-,24?,25?,27-,28-,29+,30+,32-,33+,34+/m1/s1
InChIKey
KYQUROIGNLKYLB-IMEKBZPCSA-N
Compound name
6-[3-[(2S,3R,4S,5S,6R)-3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-en-2-yl]-16,17-dimethoxy-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

704.2316 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 705.238876 257.9
[M+Na]+ 727.220818 258.4
[M-H]- 703.224324 254.8
[M+NH4]+ 722.265423 259.2
[M+K]+ 743.194758 266.1
[M+H-H2O]+ 687.228860 255.6
[M+HCOO]- 749.229801 260.6
[M+CH3COO]- 763.245451 264.0
[M+Na-2H]- 725.206266 274.5
[M]+ 704.23105142 265.9
[M]- 704.23214858 265.9
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

No patent data available for this compound.