CID 131751355

6''-caffeoylisoorientin

Structural Information

Molecular Formula
C30H26O14
SMILES
C1=CC(=C(C=C1/C=C/C(=O)OCC2C(C(C(C(O2)C3=C(C4=C(C=C3O)OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O
InChI
InChI=1S/C30H26O14/c31-14-4-1-12(7-16(14)33)2-6-23(37)42-11-22-26(38)28(40)29(41)30(44-22)25-19(36)10-21-24(27(25)39)18(35)9-20(43-21)13-3-5-15(32)17(34)8-13/h1-10,22,26,28-34,36,38-41H,11H2/b6-2+
InChIKey
AINXWDZMEIYUSK-QHHAFSJGSA-N
Compound name
[6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]-3,4,5-trihydroxyoxan-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

610.13226 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.13954 233.6
[M+Na]+ 633.12148 235.5
[M+NH4]+ 628.16608 234.5
[M+K]+ 649.09542 239.7
[M-H]- 609.12498 228.4
[M+Na-2H]- 631.10693 253.1
[M]+ 610.13171 232.6
[M]- 610.13281 232.6
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.