CID 72193653

Chebi:75706

Structural Information

Molecular Formula
C31H29O13
SMILES
COC1=C(C=CC(=C1)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)/C=C\C5=CC=C(C=C5)O)O)O)O)O)O)O
InChI
InChI=1S/C31H28O13/c1-40-23-10-16(5-8-20(23)34)30-24(13-19-21(35)11-18(33)12-22(19)42-30)43-31-29(39)28(38)27(37)25(44-31)14-41-26(36)9-4-15-2-6-17(32)7-3-15/h2-13,25,27-29,31,37-39H,14H2,1H3,(H3-,32,33,34,35,36)/p+1/t25-,27-,28+,29-,31-/m1/s1
InChIKey
MFHMTMFSFNMTFQ-GVFKUQRYSA-O
Compound name
[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-3-(4-hydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

609.1608 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 610.16808 246.2
[M+Na]+ 632.15002 247.8
[M-H]- 608.15352 252.6
[M+NH4]+ 627.19462 240.6
[M+K]+ 648.12396 243.9
[M+H-H2O]+ 592.15806 236.0
[M+HCOO]- 654.15900 249.8
[M+CH3COO]- 668.17465 246.9
[M+Na-2H]- 630.13547 261.2
[M]+ 609.16025 265.6
[M]- 609.16135 265.6
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.