62410-84-8 (C20H32O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H32O4/c1-2-3-6-9-15(21)12-13-17-16-10-7-4-5-8-11-20(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

KBFCVOAVUKWCPS-YNNPMVKQSA-N

Compound name

(1R,7Z,10R,11S,13R)-11-hydroxy-13-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxabicyclo[8.2.1]tridec-7-en-3-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	183.4
[M+Na]+	359.219288	185.8
[M-H]-	335.222794	180.5
[M+NH4]+	354.263893	195.3
[M+K]+	375.193228	183.1
[M+H-H2O]+	319.227330	181.5
[M+HCOO]-	381.228271	194.2
[M+CH3COO]-	395.243921	202.7
[M+Na-2H]-	357.204736	180.2
[M]+	336.22952142	178.9
[M]-	336.23061858	178.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

337.237346

183.4

[M+Na]+

359.219288

185.8

[M-H]-

335.222794

180.5

[M+NH4]+

354.263893

195.3

[M+K]+

375.193228

183.1

[M+H-H2O]+

319.227330

181.5

[M+HCOO]-

381.228271

194.2

[M+CH3COO]-

395.243921

202.7

[M+Na-2H]-

357.204736

180.2

[M]+

336.22952142

178.9

[M]-

336.23061858

178.9

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

62410-84-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe