55314-48-2 (C20H32O4)

Structural Information

Molecular Formula

SMILES

CCCCC[C@@H](/C=C/[C@@H]1[C@H]2C/C=C\CCCC(=O)O[C@H]2C[C@H]1O)O

InChI

InChI=1S/C20H32O4/c1-2-3-6-9-15(21)12-13-16-17-10-7-4-5-8-11-20(23)24-19(17)14-18(16)22/h4,7,12-13,15-19,21-22H,2-3,5-6,8-11,14H2,1H3/b7-4-,13-12+/t15-,16+,17+,18+,19-/m0/s1

InChIKey

ZVWMOTMHZYWJPF-WTKFZEAQSA-N

Compound name

(6Z,8aR,9R,10R,11aS)-10-hydroxy-9-[(E,3S)-3-hydroxyoct-1-enyl]-4,5,8,8a,9,10,11,11a-octahydro-3H-cyclopenta[b]oxecin-2-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]+	337.237346	182.7
[M+Na]+	359.219288	185.0
[M-H]-	335.222794	180.9
[M+NH4]+	354.263893	194.0
[M+K]+	375.193228	182.3
[M+H-H2O]+	319.227330	180.3
[M+HCOO]-	381.228271	194.2
[M+CH3COO]-	395.243921	202.6
[M+Na-2H]-	357.204736	178.7
[M]+	336.22952142	177.5
[M]-	336.23061858	177.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

337.237346

182.7

[M+Na]+

359.219288

185.0

[M-H]-

335.222794

180.9

[M+NH4]+

354.263893

194.0

[M+K]+

375.193228

182.3

[M+H-H2O]+

319.227330

180.3

[M+HCOO]-

381.228271

194.2

[M+CH3COO]-

395.243921

202.6

[M+Na-2H]-

357.204736

178.7

[M]+

336.22952142

177.5

[M]-

336.23061858

177.5

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

55314-48-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe