PubChemLite - Monardein (C42H41O23)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	914.21114	283.1
[M+Na]+	936.19308	286.8
[M-H]-	912.19658	285.0
[M+NH4]+	931.23768	286.6
[M+K]+	952.16702	279.5
[M+H-H2O]+	896.20112	274.3
[M+HCOO]-	958.20206	287.3
[M+CH3COO]-	972.21771	290.1
[M+Na-2H]-	934.17853	310.7
[M]+	913.20331	311.7
[M]-	913.20441	311.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

914.21114

283.1

[M+Na]+

936.19308

286.8

[M-H]-

912.19658

285.0

[M+NH4]+

931.23768

286.6

[M+K]+

952.16702

279.5

[M+H-H2O]+

896.20112

274.3

[M+HCOO]-

958.20206

287.3

[M+CH3COO]-

972.21771

290.1

[M+Na-2H]-

934.17853

310.7

[M]+

913.20331

311.7

[M]-

913.20441

311.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Monardein

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe