PubChemLite - (2s,3r,4s,5s,6r)-2-[[(1e,3r,4s,8r,9r,10r,11s,14s)-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (C27H44O9)

Structural Information

Molecular Formula

SMILES

C[C@@H]1[C@@H]\2CC[C@@H](/C2=C/[C@]3([C@H](CC(=C3[C@H]([C@@H]1O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C(C)C)O)C)COC

InChI

InChI=1S/C27H44O9/c1-12(2)16-8-19(29)27(4)9-17-14(11-34-5)6-7-15(17)13(3)21(30)25(20(16)27)36-26-24(33)23(32)22(31)18(10-28)35-26/h9,12-15,18-19,21-26,28-33H,6-8,10-11H2,1-5H3/b17-9-/t13-,14-,15+,18-,19+,21-,22-,23+,24-,25-,26-,27+/m1/s1

InChIKey

VOMYWCJIBGWNMX-ODELHIPGSA-N

Compound name

(2S,3R,4S,5S,6R)-2-[[(1E,3R,4S,8R,9R,10R,11S,14S)-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]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]+	513.30578	215.8
[M+Na]+	535.28772	216.5
[M+NH4]+	530.33232	216.5
[M+K]+	551.26166	215.1
[M-H]-	511.29122	215.2
[M+Na-2H]-	533.27317	211.7
[M]+	512.29795	215.5
[M]-	512.29905	215.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.30578

215.8

[M+Na]+

535.28772

216.5

[M+NH4]+

530.33232

216.5

[M+K]+

551.26166

215.1

[M-H]-

511.29122

215.2

[M+Na-2H]-

533.27317

211.7

[M]+

512.29795

215.5

[M]-

512.29905

215.5

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

(2s,3r,4s,5s,6r)-2-[[(1e,3r,4s,8r,9r,10r,11s,14s)-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe