PubChemLite - Matricin (C17H22O5)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H]2[C@H](CC(=C3C=C[C@@]([C@@H]3[C@H]2OC1=O)(C)O)C)OC(=O)C

InChI

InChI=1S/C17H22O5/c1-8-7-12(21-10(3)18)13-9(2)16(19)22-15(13)14-11(8)5-6-17(14,4)20/h5-6,9,12-15,20H,7H2,1-4H3/t9-,12-,13+,14-,15-,17+/m0/s1

InChIKey

SYTRJRUSWMMZLV-VQGWEXQJSA-N

Compound name

[(3S,3aR,4S,9R,9aS,9bS)-9-hydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] acetate

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]+	307.15401	167.5
[M+Na]+	329.13595	175.2
[M-H]-	305.13945	174.2
[M+NH4]+	324.18055	187.6
[M+K]+	345.10989	175.6
[M+H-H2O]+	289.14399	165.4
[M+HCOO]-	351.14493	183.3
[M+CH3COO]-	365.16058	205.5
[M+Na-2H]-	327.12140	166.8
[M]+	306.14618	168.1
[M]-	306.14728	168.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

307.15401

167.5

[M+Na]+

329.13595

175.2

[M-H]-

305.13945

174.2

[M+NH4]+

324.18055

187.6

[M+K]+

345.10989

175.6

[M+H-H2O]+

289.14399

165.4

[M+HCOO]-

351.14493

183.3

[M+CH3COO]-

365.16058

205.5

[M+Na-2H]-

327.12140

166.8

[M]+

306.14618

168.1

[M]-

306.14728

168.1

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

Matricin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe