CID 75184857

Muscadinin

Structural Information

Molecular Formula
C28H33O17
SMILES
COC1=CC(=CC(=C1O)O)C2=C(C=C3C(=CC(=CC3=[O+]2)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)O
InChI
InChI=1S/C28H32O17/c1-40-15-3-9(2-12(32)19(15)33)26-16(43-28-25(39)23(37)21(35)18(8-30)45-28)6-11-13(41-26)4-10(31)5-14(11)42-27-24(38)22(36)20(34)17(7-29)44-27/h2-6,17-18,20-25,27-30,34-39H,7-8H2,1H3,(H2-,31,32,33)/p+1
InChIKey
KLRABYJGMPNMSA-UHFFFAOYSA-O
Compound name
2-[2-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

119
Patents

641.17175 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 642.179026 238.9
[M+Na]+ 664.160968 244.7
[M-H]- 640.164474 234.1
[M+NH4]+ 659.205573 241.6
[M+K]+ 680.134908 240.7
[M+H-H2O]+ 624.169010 233.9
[M+HCOO]- 686.169951 243.4
[M+CH3COO]- 700.185601 247.3
[M+Na-2H]- 662.146416 264.6
[M]+ 641.17120142 259.2
[M]- 641.17229858 259.2
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.