CID 165361274

Dtxsid601341497

Structural Information

Molecular Formula
C31H29O13
SMILES
COC1=C(C=CC(=C1)C2=[O+]C3=CC(=CC(=C3C=C2OC4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C=CC5=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-RJBRRTDCSA-O
Compound name
[(2R,3S,4S,5R)-6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
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 243.2
[M+Na]+ 632.15002 256.2
[M+NH4]+ 627.19462 244.5
[M+K]+ 648.12396 238.7
[M-H]- 608.15352 249.8
[M+Na-2H]- 630.13547 251.5
[M]+ 609.16025 246.8
[M]- 609.16135 246.8
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.