PubChemLite - Hymenoxon (C15H22O5)

Structural Information

Molecular Formula

SMILES

C[C@@H]1C[C@@H]2[C@H](C[C@]3([C@H]1C[C@@H](O[C@H]3O)O)C)C(=C)C(=O)O2

InChI

InChI=1S/C15H22O5/c1-7-4-11-9(8(2)13(17)19-11)6-15(3)10(7)5-12(16)20-14(15)18/h7,9-12,14,16,18H,2,4-6H2,1,3H3/t7-,9-,10+,11-,12-,14-,15+/m1/s1

InChIKey

PYINVOHSOZSEPB-DKGLCQEFSA-N

Compound name

(1S,3R,7R,9R,10S,12R,14R)-12,14-dihydroxy-1,9-dimethyl-4-methylidene-6,13-dioxatricyclo[8.4.0.03,7]tetradecan-5-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]+	283.15401	160.1
[M+Na]+	305.13595	165.9
[M-H]-	281.13945	165.0
[M+NH4]+	300.18055	177.2
[M+K]+	321.10989	167.0
[M+H-H2O]+	265.14399	157.2
[M+HCOO]-	327.14493	170.3
[M+CH3COO]-	341.16058	199.0
[M+Na-2H]-	303.12140	161.3
[M]+	282.14618	154.9
[M]-	282.14728	154.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

283.15401

160.1

[M+Na]+

305.13595

165.9

[M-H]-

281.13945

165.0

[M+NH4]+

300.18055

177.2

[M+K]+

321.10989

167.0

[M+H-H2O]+

265.14399

157.2

[M+HCOO]-

327.14493

170.3

[M+CH3COO]-

341.16058

199.0

[M+Na-2H]-

303.12140

161.3

[M]+

282.14618

154.9

[M]-

282.14728

154.9

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

Hymenoxon

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe