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]+ 705.23888 257.9
[M+Na]+ 727.22082 258.4
[M-H]- 703.22432 254.8
[M+NH4]+ 722.26542 259.2
[M+K]+ 743.19476 266.1
[M+H-H2O]+ 687.22886 255.6
[M+HCOO]- 749.22980 260.6
[M+CH3COO]- 763.24545 264.0
[M+Na-2H]- 725.20627 274.5
[M]+ 704.23105 265.9
[M]- 704.23215 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.