CID 131751356

4''-methyl-6''-(3,4-dihydroxy-e-cinnamoyl)isoorientin

Structural Information

Molecular Formula
C31H28O14
SMILES
COC1C(OC(C(C1O)O)C2=C(C3=C(C=C2O)OC(=CC3=O)C4=CC(=C(C=C4)O)O)O)COC(=O)/C=C/C5=CC(=C(C=C5)O)O
InChI
InChI=1S/C31H28O14/c1-42-30-23(12-43-24(38)7-3-13-2-5-15(32)17(34)8-13)45-31(29(41)28(30)40)26-20(37)11-22-25(27(26)39)19(36)10-21(44-22)14-4-6-16(33)18(35)9-14/h2-11,23,28-35,37,39-41H,12H2,1H3/b7-3+
InChIKey
ALAMENVNTDAUHR-XVNBXDOJSA-N
Compound name
[6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]-4,5-dihydroxy-3-methoxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

624.1479 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.15518 237.5
[M+Na]+ 647.13712 239.4
[M+NH4]+ 642.18172 238.4
[M+K]+ 663.11106 243.4
[M-H]- 623.14062 232.4
[M+Na-2H]- 645.12257 257.0
[M]+ 624.14735 236.5
[M]- 624.14845 236.5
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.