CID 131751531

Monardein

Structural Information

Molecular Formula
C42H41O23
SMILES
C1=CC(=CC=C1/C=C\C(=O)OCC2C(C(C(C(O2)OC3=C([O+]=C4C=C(C=C(C4=C3)OC5C(C(C(C(O5)COC(=O)CC(=O)O)OC(=O)CC(=O)O)O)O)O)C6=CC=C(C=C6)O)O)O)O)O
InChI
InChI=1S/C42H40O23/c43-20-6-1-18(2-7-20)3-10-31(50)58-16-27-34(53)35(54)37(56)41(63-27)62-26-13-23-24(60-39(26)19-4-8-21(44)9-5-19)11-22(45)12-25(23)61-42-38(57)36(55)40(65-33(52)15-30(48)49)28(64-42)17-59-32(51)14-29(46)47/h1-13,27-28,34-38,40-42,53-57H,14-17H2,(H4-,43,44,45,46,47,48,49,50)/p+1
InChIKey
HOQNHEQPPFYHLF-UHFFFAOYSA-O
Compound name
3-[[3-(2-carboxyacetyl)oxy-4,5-dihydroxy-6-[7-hydroxy-2-(4-hydroxyphenyl)-3-[3,4,5-trihydroxy-6-[[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxychromenylium-5-yl]oxyoxan-2-yl]methoxy]-3-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

913.20386 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 914.21114 282.0
[M+Na]+ 936.19308 285.1
[M+NH4]+ 931.23768 285.0
[M+K]+ 952.16702 289.5
[M-H]- 912.19658 279.9
[M+Na-2H]- 934.17853 308.5
[M]+ 913.20331 283.6
[M]- 913.20441 283.6
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.