PubChemLite - 10-deoxymethynolide (C17H28O4)

Structural Information

Molecular Formula

SMILES

CC[C@@H]1[C@@H](/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H](C(=O)O1)C)O)C)C)C

InChI

InChI=1S/C17H28O4/c1-6-15-10(2)7-8-14(18)11(3)9-12(4)16(19)13(5)17(20)21-15/h7-8,10-13,15-16,19H,6,9H2,1-5H3/b8-7+/t10-,11-,12+,13-,15-,16+/m1/s1

InChIKey

NZUJVBSYQXETNF-PQWITYJESA-N

Compound name

(3R,4S,5S,7R,9E,11R,12R)-12-ethyl-4-hydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione

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]+	297.20604	167.0
[M+Na]+	319.18798	174.7
[M-H]-	295.19148	168.6
[M+NH4]+	314.23258	179.2
[M+K]+	335.16192	173.6
[M+H-H2O]+	279.19602	165.4
[M+HCOO]-	341.19696	182.3
[M+CH3COO]-	355.21261	200.9
[M+Na-2H]-	317.17343	164.0
[M]+	296.19821	164.8
[M]-	296.19931	164.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

297.20604

167.0

[M+Na]+

319.18798

174.7

[M-H]-

295.19148

168.6

[M+NH4]+

314.23258

179.2

[M+K]+

335.16192

173.6

[M+H-H2O]+

279.19602

165.4

[M+HCOO]-

341.19696

182.3

[M+CH3COO]-

355.21261

200.9

[M+Na-2H]-

317.17343

164.0

[M]+

296.19821

164.8

[M]-

296.19931

164.8

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

10-deoxymethynolide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe