PubChemLite - Protopanaxadiol 3-glucoside 20-[arabinosyl-(1->2)-glucoside] (C47H80O17)

Structural Information

Molecular Formula

SMILES

CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)C)O)C)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(CO7)O)O)O)C

InChI

InChI=1S/C47H80O17/c1-22(2)10-9-14-47(8,64-42-39(36(56)34(54)27(20-49)61-42)63-40-37(57)32(52)25(51)21-59-40)23-11-16-46(7)31(23)24(50)18-29-44(5)15-13-30(43(3,4)28(44)12-17-45(29,46)6)62-41-38(58)35(55)33(53)26(19-48)60-41/h10,23-42,48-58H,9,11-21H2,1-8H3

InChIKey

IFSJMEMWKHAUOE-UHFFFAOYSA-N

Compound name

2-[[17-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6-methylhept-5-en-2-yl]-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

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]+	917.54683	294.0
[M+Na]+	939.52877	295.9
[M-H]-	915.53227	290.1
[M+NH4]+	934.57337	294.2
[M+K]+	955.50271	292.1
[M+H-H2O]+	899.53681	286.9
[M+HCOO]-	961.53775	295.0
[M+CH3COO]-	975.55340	297.7
[M+Na-2H]-	937.51422	317.5
[M]+	916.53900	295.2
[M]-	916.54010	295.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

917.54683

294.0

[M+Na]+

939.52877

295.9

[M-H]-

915.53227

290.1

[M+NH4]+

934.57337

294.2

[M+K]+

955.50271

292.1

[M+H-H2O]+

899.53681

286.9

[M+HCOO]-

961.53775

295.0

[M+CH3COO]-

975.55340

297.7

[M+Na-2H]-

937.51422

317.5

[M]+

916.53900

295.2

[M]-

916.54010

295.2

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

Protopanaxadiol 3-glucoside 20-[arabinosyl-(1->2)-glucoside]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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