PubChemLite - 22r-acetoxy-1alpha,3beta-dihydroxyergosta-5,24e-dien-26-oic acid 3-o-b-d-glucoside 26-o-[b-d-glucosyl-(1->4)-6-acetyl-b-d-glucosyl-(1->2)-6-acetyl-b-d-glucosyl] ester (C58H90O28)

Structural Information

Molecular Formula

SMILES

CC(C1CCC2C1(CCC3C2CC=C4C3(C(CC(C4)OC5C(C(C(C(O5)CO)O)O)O)O)C)C)C(C/C(=C(/C)\C(=O)OC6C(C(C(C(O6)COC(=O)C)O)O)OC7C(C(C(C(O7)COC(=O)C)OC8C(C(C(C(O8)CO)O)O)O)O)O)/C)OC(=O)C

InChI

InChI=1S/C58H90O28/c1-22(15-34(78-27(6)63)24(3)31-11-12-32-30-10-9-28-16-29(79-53-47(72)43(68)40(65)35(18-59)80-53)17-39(64)58(28,8)33(30)13-14-57(31,32)7)23(2)52(75)86-56-51(45(70)42(67)37(82-56)20-76-25(4)61)85-55-49(74)46(71)50(38(83-55)21-77-26(5)62)84-54-48(73)44(69)41(66)36(19-60)81-54/h9,24,29-51,53-56,59-60,64-74H,10-21H2,1-8H3/b23-22-

InChIKey

WROICLPHNFHHKX-FCQUAONHSA-N

Compound name

[6-(acetyloxymethyl)-3-[6-(acetyloxymethyl)-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (Z)-5-acetyloxy-6-[1-hydroxy-10,13-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylhept-2-enoate

Related CIDs

Adduct	m/z	Predicted CCS (Å²)
[M+H]+	1235.5692	342.4
[M+Na]+	1257.5511	342.9
[M+NH4]+	1252.5957	344.3
[M+K]+	1273.5251	347.7
[M-H]-	1233.5546	339.7
[M+Na-2H]-	1255.5366	366.6
[M]+	1234.5614	343.7
[M]-	1234.5624	343.7

22r-acetoxy-1alpha,3beta-dihydroxyergosta-5,24e-dien-26-oic acid 3-o-b-d-glucoside 26-o-[b-d-glucosyl-(1->4)-6-acetyl-b-d-glucosyl-(1->2)-6-acetyl-b-d-glucosyl] ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe