PubChemLite - Dihomo-pgi2 (C22H36O5)

Structural Information

Molecular Formula

SMILES

CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@H]2[C@@H]1C/C(=C/CCCCCC(=O)O)/O2)O)O

InChI

InChI=1S/C22H36O5/c1-2-3-6-9-16(23)12-13-18-19-14-17(27-21(19)15-20(18)24)10-7-4-5-8-11-22(25)26/h10,12-13,16,18-21,23-24H,2-9,11,14-15H2,1H3,(H,25,26)/b13-12+,17-10-/t16-,18+,19+,20+,21-/m0/s1

InChIKey

ITVMMMCBRSJVKT-HSGSPTTCSA-N

Compound name

(7Z)-7-[(3aR,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]heptanoic acid

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]+	381.26358	201.1
[M+Na]+	403.24552	202.3
[M-H]-	379.24902	199.9
[M+NH4]+	398.29012	214.1
[M+K]+	419.21946	197.7
[M+H-H2O]+	363.25356	196.2
[M+HCOO]-	425.25450	212.1
[M+CH3COO]-	439.27015	213.7
[M+Na-2H]-	401.23097	193.6
[M]+	380.25575	201.3
[M]-	380.25685	201.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

381.26358

201.1

[M+Na]+

403.24552

202.3

[M-H]-

379.24902

199.9

[M+NH4]+

398.29012

214.1

[M+K]+

419.21946

197.7

[M+H-H2O]+

363.25356

196.2

[M+HCOO]-

425.25450

212.1

[M+CH3COO]-

439.27015

213.7

[M+Na-2H]-

401.23097

193.6

[M]+

380.25575

201.3

[M]-

380.25685

201.3

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

Dihomo-pgi2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe