Pgf2alpha-1,15-lactone (C20H32O4)

Structural Information

Molecular Formula

SMILES

CCCCC[C@H]1/C=C/[C@@H]2[C@@H](C/C=C\CCCC(=O)O1)[C@H](C[C@H]2O)O

InChI

InChI=1S/C20H32O4/c1-2-3-6-9-15-12-13-17-16(18(21)14-19(17)22)10-7-4-5-8-11-20(23)24-15/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

UTLCNJREJFJDLH-YNNPMVKQSA-N

Compound name

(1R,2E,4S,10Z,13R,14S,16R)-14,16-dihydroxy-4-pentyl-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-6-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	180.8
[M+Na]+	359.219288	184.2
[M-H]-	335.222794	180.5
[M+NH4]+	354.263893	192.1
[M+K]+	375.193228	181.8
[M+H-H2O]+	319.227330	178.7
[M+HCOO]-	381.228271	193.2
[M+CH3COO]-	395.243921	200.9
[M+Na-2H]-	357.204736	177.8
[M]+	336.22952142	175.2
[M]-	336.23061858	175.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

337.237346

180.8

[M+Na]+

359.219288

184.2

[M-H]-

335.222794

180.5

[M+NH4]+

354.263893

192.1

[M+K]+

375.193228

181.8

[M+H-H2O]+

319.227330

178.7

[M+HCOO]-

381.228271

193.2

[M+CH3COO]-

395.243921

200.9

[M+Na-2H]-

357.204736

177.8

[M]+

336.22952142

175.2

[M]-

336.23061858

175.2

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

Pgf2alpha-1,15-lactone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe