PubChemLite - Cordatolide a (C20H22O5)

Structural Information

Molecular Formula

SMILES

C[C@@H]1[C@H](OC2=C([C@H]1O)C3=C(C(=CC(=O)O3)C)C4=C2C=CC(O4)(C)C)C

InChI

InChI=1S/C20H22O5/c1-9-8-13(21)24-19-14(9)18-12(6-7-20(4,5)25-18)17-15(19)16(22)10(2)11(3)23-17/h6-8,10-11,16,22H,1-5H3/t10-,11-,16+/m1/s1

InChIKey

VFKOXOKVQKGOTG-UVWXRNBGSA-N

Compound name

(16R,17S,18S)-18-hydroxy-6,10,10,16,17-pentamethyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaen-4-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]+	343.15401	180.1
[M+Na]+	365.13595	191.8
[M-H]-	341.13945	188.1
[M+NH4]+	360.18055	195.1
[M+K]+	381.10989	191.2
[M+H-H2O]+	325.14399	172.5
[M+HCOO]-	387.14493	192.1
[M+CH3COO]-	401.16058	191.9
[M+Na-2H]-	363.12140	185.8
[M]+	342.14618	185.8
[M]-	342.14728	185.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

343.15401

180.1

[M+Na]+

365.13595

191.8

[M-H]-

341.13945

188.1

[M+NH4]+

360.18055

195.1

[M+K]+

381.10989

191.2

[M+H-H2O]+

325.14399

172.5

[M+HCOO]-

387.14493

192.1

[M+CH3COO]-

401.16058

191.9

[M+Na-2H]-

363.12140

185.8

[M]+

342.14618

185.8

[M]-

342.14728

185.8

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

Cordatolide a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe