PubChemLite - 14,17,18-trihydroxy-12-methyl-17-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6-dien-10-one (C26H36O11)

Structural Information

Molecular Formula

SMILES

CC12CC(=O)C3=C(C1CCC45C2C(CC(C4)C(C5O)(COC6C(C(C(C(O6)CO)O)O)O)O)O)C=CO3

InChI

InChI=1S/C26H36O11/c1-24-8-15(29)20-12(3-5-35-20)13(24)2-4-25-7-11(6-14(28)21(24)25)26(34,23(25)33)10-36-22-19(32)18(31)17(30)16(9-27)37-22/h3,5,11,13-14,16-19,21-23,27-28,30-34H,2,4,6-10H2,1H3

InChIKey

SJBDVPKAXKLGPV-UHFFFAOYSA-N

Compound name

14,17,18-trihydroxy-12-methyl-17-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6-dien-10-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]+	525.23305	215.8
[M+Na]+	547.21499	219.2
[M-H]-	523.21849	216.0
[M+NH4]+	542.25959	227.7
[M+K]+	563.18893	217.8
[M+H-H2O]+	507.22303	213.2
[M+HCOO]-	569.22397	210.1
[M+CH3COO]-	583.23962	219.6
[M+Na-2H]-	545.20044	238.6
[M]+	524.22522	214.5
[M]-	524.22632	214.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

525.23305

215.8

[M+Na]+

547.21499

219.2

[M-H]-

523.21849

216.0

[M+NH4]+

542.25959

227.7

[M+K]+

563.18893

217.8

[M+H-H2O]+

507.22303

213.2

[M+HCOO]-

569.22397

210.1

[M+CH3COO]-

583.23962

219.6

[M+Na-2H]-

545.20044

238.6

[M]+

524.22522

214.5

[M]-

524.22632

214.5

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

14,17,18-trihydroxy-12-methyl-17-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6-dien-10-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe