PubChemLite - Medicagenic acid 3-o-[b-d-glucosyl-(1->2)-b-d-glucoside] 28-o-[b-d-xylosyl-(1->4)-a-l-rhamnosyl-(1->2)-a-l-arabinosyl] ester (C58H92O28)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OC2C(C(COC2OC(=O)C34CCC(CC3C5=CCC6C(C5(CC4)C)(CCC7C6(CC(C(C7(C)C(=O)O)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)C)C)(C)C)O)O)O)O)OC1C(C(C(CO1)O)O)O

InChI

InChI=1S/C58H92O28/c1-22-42(82-46-39(71)32(64)26(62)20-77-46)38(70)41(73)47(79-22)83-43-33(65)27(63)21-78-49(43)86-52(76)58-14-12-53(2,3)16-24(58)23-8-9-30-54(4)17-25(61)45(57(7,51(74)75)31(54)10-11-56(30,6)55(23,5)13-15-58)85-50-44(37(69)35(67)29(19-60)81-50)84-48-40(72)36(68)34(66)28(18-59)80-48/h8,22,24-50,59-73H,9-21H2,1-7H3,(H,74,75)

InChIKey

GKRMBTQHEPCVKU-UHFFFAOYSA-N

Compound name

3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-8a-[3-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxycarbonyl-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid

Related CIDs

Adduct	m/z	Predicted CCS (Å²)
[M+H]+	1237.5848	351.8
[M+Na]+	1259.5667	353.4
[M-H]-	1235.5702	349.6
[M+NH4]+	1254.6113	352.2
[M+K]+	1275.5407	345.4
[M+H-H2O]+	1219.5748	351.6
[M+HCOO]-	1281.5757	351.6
[M+CH3COO]-	1295.5914	352.6
[M+Na-2H]-	1257.5522	379.0
[M]+	1236.5770	353.0
[M]-	1236.5780	353.0

Medicagenic acid 3-o-[b-d-glucosyl-(1->2)-b-d-glucoside] 28-o-[b-d-xylosyl-(1->4)-a-l-rhamnosyl-(1->2)-a-l-arabinosyl] ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe