PubChemLite - Cymatherelactone (C18H26O3)

Structural Information

Molecular Formula

SMILES

CC[C@@H]1[C@@H]2C[C@H]2[C@@H]3C[C@H]4[C@@H]([C@H]3/C=C\CCCCC(=O)O1)O4

InChI

InChI=1S/C18H26O3/c1-2-15-14-9-12(14)13-10-16-18(21-16)11(13)7-5-3-4-6-8-17(19)20-15/h5,7,11-16,18H,2-4,6,8-10H2,1H3/b7-5-/t11-,12-,13+,14+,15+,16-,18+/m0/s1

InChIKey

FIICQHIPIFWHRY-HFOVYDPPSA-N

Compound name

(1S,2S,4R,5R,12Z,14S,15R,17S)-5-ethyl-6,16-dioxatetracyclo[12.4.0.02,4.015,17]octadec-12-en-7-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]+	291.19548	164.0
[M+Na]+	313.17742	170.6
[M-H]-	289.18092	169.3
[M+NH4]+	308.22202	168.8
[M+K]+	329.15136	171.5
[M+H-H2O]+	273.18546	163.1
[M+HCOO]-	335.18640	173.9
[M+CH3COO]-	349.20205	172.0
[M+Na-2H]-	311.16287	164.7
[M]+	290.18765	165.8
[M]-	290.18875	165.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

291.19548

164.0

[M+Na]+

313.17742

170.6

[M-H]-

289.18092

169.3

[M+NH4]+

308.22202

168.8

[M+K]+

329.15136

171.5

[M+H-H2O]+

273.18546

163.1

[M+HCOO]-

335.18640

173.9

[M+CH3COO]-

349.20205

172.0

[M+Na-2H]-

311.16287

164.7

[M]+

290.18765

165.8

[M]-

290.18875

165.8

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

Cymatherelactone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe