PubChemLite - Glaucarubol 15-o-beta-d-glucopyranoside (C26H38O13)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H38O13/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/h4,9-20,22-23,27-33,35H,5-7H2,1-3H3

InChIKey

LEELVKKBWHNOAU-UHFFFAOYSA-N

Compound name

4,5,16,17-tetrahydroxy-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-en-9-one

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]+	559.23854	225.4
[M+Na]+	581.22048	226.6
[M-H]-	557.22398	218.9
[M+NH4]+	576.26508	225.5
[M+K]+	597.19442	227.8
[M+H-H2O]+	541.22852	221.2
[M+HCOO]-	603.22946	227.7
[M+CH3COO]-	617.24511	232.1
[M+Na-2H]-	579.20593	244.9
[M]+	558.23071	225.1
[M]-	558.23181	225.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

559.23854

225.4

[M+Na]+

581.22048

226.6

[M-H]-

557.22398

218.9

[M+NH4]+

576.26508

225.5

[M+K]+

597.19442

227.8

[M+H-H2O]+

541.22852

221.2

[M+HCOO]-

603.22946

227.7

[M+CH3COO]-

617.24511

232.1

[M+Na-2H]-

579.20593

244.9

[M]+

558.23071

225.1

[M]-

558.23181

225.1

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

Glaucarubol 15-o-beta-d-glucopyranoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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