PubChemLite - Mesembryanthin (C44H50O25)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)/C=C/C(=O)OC2C(C(COC2OC3C(C(C(OC3OC4=C(OC5=C(C4=O)C(=C(C(=C5)O)OC)O)C6=CC(=C(C=C6)O)OC)CO)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)O

InChI

InChI=1S/C44H50O25/c1-59-22-10-16(4-7-18(22)47)5-9-27(51)66-41-38(67-42-35(58)33(56)29(52)25(13-45)64-42)21(50)15-62-43(41)69-40-34(57)30(53)26(14-46)65-44(40)68-39-32(55)28-24(12-20(49)37(61-3)31(28)54)63-36(39)17-6-8-19(48)23(11-17)60-2/h4-12,21,25-26,29-30,33-35,38,40-50,52-54,56-58H,13-15H2,1-3H3/b9-5+

InChIKey

ISCKCKJULNOYCD-WEVVVXLNSA-N

Compound name

[2-[2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

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]+	979.27138	297.9
[M+Na]+	1001.2533	302.2
[M-H]-	977.25682	298.1
[M+NH4]+	996.29792	300.5
[M+K]+	1017.2273	295.9
[M+H-H2O]+	961.26136	294.5
[M+HCOO]-	1023.2623	301.0
[M+CH3COO]-	1037.2780	303.4
[M+Na-2H]-	999.23877	324.7
[M]+	978.26355	310.6
[M]-	978.26465	310.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

979.27138

297.9

[M+Na]+

1001.2533

302.2

[M-H]-

977.25682

298.1

[M+NH4]+

996.29792

300.5

[M+K]+

1017.2273

295.9

[M+H-H2O]+

961.26136

294.5

[M+HCOO]-

1023.2623

301.0

[M+CH3COO]-

1037.2780

303.4

[M+Na-2H]-

999.23877

324.7

[M]+

978.26355

310.6

[M]-

978.26465

310.6

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

Mesembryanthin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe