PubChemLite - 22r-acetoxy-1alpha,3beta-dihydroxyergosta-5,24e-dien-26-oic acid 3-o-b-d-glucoside 26-o-[b-d-glucosyl-(1->4)-b-d-glucosyl-(1->2)-6-acetyl-b-d-glucosyl] ester (C56H88O27)

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)CO)OC8C(C(C(C(O8)CO)O)O)O)O)O)/C)OC(=O)C

InChI

InChI=1S/C56H88O27/c1-21(22(2)50(73)83-54-49(43(68)40(65)36(80-54)20-74-24(4)60)82-53-47(72)44(69)48(35(19-59)79-53)81-52-46(71)42(67)39(64)34(18-58)78-52)14-32(75-25(5)61)23(3)29-10-11-30-28-9-8-26-15-27(76-51-45(70)41(66)38(63)33(17-57)77-51)16-37(62)56(26,7)31(28)12-13-55(29,30)6/h8,23,27-49,51-54,57-59,62-72H,9-20H2,1-7H3/b22-21-

InChIKey

VGFQIQCRTFAIEC-DQRAZIAOSA-N

Compound name

[6-(acetyloxymethyl)-3-[3,4-dihydroxy-6-(hydroxymethyl)-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]+	1193.5586	335.1
[M+Na]+	1215.5405	335.3
[M+NH4]+	1210.5851	336.7
[M+K]+	1231.5145	340.5
[M-H]-	1191.5440	331.9
[M+Na-2H]-	1213.5260	358.5
[M]+	1192.5508	336.0
[M]-	1192.5518	336.0

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe