B-d-glucopyranose, 6-o-b-d-glucopyranosyl-1-o-[(3b,5x,9x,18x)-3-[(2-o-b-l-glucopyranosyl-b-d-glucopyranosyl)oxy]-23-hydroxy-28-oxoolean-12-en-28-yl]- (C54H88O24)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@@H](C(C1CC[C@@]3(C2CC=C4[C@]3(CC[C@@]5(C4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C)C)(C)CO)OC8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)OC9[C@H]([C@@H]([C@H]([C@@H](O9)CO)O)O)O

InChI

InChI=1S/C54H88O24/c1-49(2)13-15-54(48(70)78-46-42(69)38(65)35(62)28(75-46)21-71-44-40(67)36(63)32(59)25(18-55)72-44)16-14-52(5)23(24(54)17-49)7-8-30-50(3)11-10-31(51(4,22-58)29(50)9-12-53(30,52)6)76-47-43(39(66)34(61)27(20-57)74-47)77-45-41(68)37(64)33(60)26(19-56)73-45/h7,24-47,55-69H,8-22H2,1-6H3/t24?,25-,26+,27-,28-,29?,30?,31+,32-,33+,34-,35-,36+,37-,38+,39+,40-,41+,42-,43-,44?,45?,46+,47?,50+,51?,52-,53-,54+/m1/s1

InChIKey

VKICMPRVQHZPRV-TXHXSBFVSA-N

Compound name

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aS,6bR,10S,12aR)-10-[(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Related CIDs

Adduct	m/z	Predicted CCS (Å²)
[M+H]+	1121.573776	332.5
[M+Na]+	1143.555718	334.1
[M-H]-	1119.559224	328.2
[M+NH4]+	1138.600323	332.3
[M+K]+	1159.529658	326.2
[M+H-H2O]+	1103.563760	329.9
[M+HCOO]-	1165.564701	332.3
[M+CH3COO]-	1179.580351	333.9
[M+Na-2H]-	1141.541166	358.5
[M]+	1120.56595142	332.8
[M]-	1120.56704858	332.8

B-d-glucopyranose, 6-o-b-d-glucopyranosyl-1-o-[(3b,5x,9x,18x)-3-[(2-o-b-l-glucopyranosyl-b-d-glucopyranosyl)oxy]-23-hydroxy-28-oxoolean-12-en-28-yl]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe