PubChemLite - Tuberoside j (C39H64O14)

Structural Information

Molecular Formula

SMILES

CC1C2C(CC3C2(CCC4C3CCC5C4(CC(C(C5)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)C)O)O)O)O)C)C)OC18CCC(CO8)CO

InChI

InChI=1S/C39H64O14/c1-17-28-26(53-39(17)10-7-19(14-40)16-48-39)12-23-21-6-5-20-11-25(24(42)13-38(20,4)22(21)8-9-37(23,28)3)50-36-34(32(46)30(44)27(15-41)51-36)52-35-33(47)31(45)29(43)18(2)49-35/h17-36,40-47H,5-16H2,1-4H3

InChIKey

KWJJIZPJGGHBBX-UHFFFAOYSA-N

Compound name

2-[4,5-dihydroxy-2-[15-hydroxy-5'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-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]+	757.43688	268.7
[M+Na]+	779.41882	266.3
[M+NH4]+	774.46342	266.7
[M+K]+	795.39276	274.3
[M-H]-	755.42232	260.5
[M+Na-2H]-	777.40427	278.4
[M]+	756.42905	265.2
[M]-	756.43015	265.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

757.43688

268.7

[M+Na]+

779.41882

266.3

[M+NH4]+

774.46342

266.7

[M+K]+

795.39276

274.3

[M-H]-

755.42232

260.5

[M+Na-2H]-

777.40427

278.4

[M]+

756.42905

265.2

[M]-

756.43015

265.2

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

Tuberoside j

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe