PubChemLite - Glaucarubolone 15-o-beta-d-glucopyranoside (C26H36O13)

Structural Information

Molecular Formula

SMILES

CC1C2C(C(=O)OC3C24COC(C1O)(C4C5(C(C3)C(=CC(=O)C5O)C)C)O)OC6C(C(C(C(O6)CO)O)O)O

InChI

InChI=1S/C26H36O13/c1-8-4-11(28)20(33)24(3)10(8)5-13-25-7-36-26(35,23(24)25)19(32)9(2)14(25)18(21(34)38-13)39-22-17(31)16(30)15(29)12(6-27)37-22/h4,9-10,12-20,22-23,27,29-33,35H,5-7H2,1-3H3

InChIKey

JHMBJTQGIQFIOP-UHFFFAOYSA-N

Compound name

4,5,17-trihydroxy-6,14,18-trimethyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione

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]+	557.22288	224.9
[M+Na]+	579.20482	225.9
[M-H]-	555.20832	218.6
[M+NH4]+	574.24942	224.9
[M+K]+	595.17876	226.5
[M+H-H2O]+	539.21286	220.5
[M+HCOO]-	601.21380	227.2
[M+CH3COO]-	615.22945	231.5
[M+Na-2H]-	577.19027	244.1
[M]+	556.21505	224.6
[M]-	556.21615	224.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

557.22288

224.9

[M+Na]+

579.20482

225.9

[M-H]-

555.20832

218.6

[M+NH4]+

574.24942

224.9

[M+K]+

595.17876

226.5

[M+H-H2O]+

539.21286

220.5

[M+HCOO]-

601.21380

227.2

[M+CH3COO]-

615.22945

231.5

[M+Na-2H]-

577.19027

244.1

[M]+

556.21505

224.6

[M]-

556.21615

224.6

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

Glaucarubolone 15-o-beta-d-glucopyranoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe