PubChemLite - F4-neuroprostane (4-series) (C22H34O5)

Structural Information

Molecular Formula

SMILES

CC/C=C\C/C=C\C/C=C\CC1C(CC(C1/C=C/C(CCC(=O)O)O)O)O

InChI

InChI=1S/C22H34O5/c1-2-3-4-5-6-7-8-9-10-11-18-19(21(25)16-20(18)24)14-12-17(23)13-15-22(26)27/h3-4,6-7,9-10,12,14,17-21,23-25H,2,5,8,11,13,15-16H2,1H3,(H,26,27)/b4-3-,7-6-,10-9-,14-12+

InChIKey

XAFFULPVQSAGOV-GSPMAKDWSA-N

Compound name

(E)-6-[3,5-dihydroxy-2-[(2Z,5Z,8Z)-undeca-2,5,8-trienyl]cyclopentyl]-4-hydroxyhex-5-enoic 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]+	379.24791	198.3
[M+Na]+	401.22985	199.7
[M-H]-	377.23335	194.3
[M+NH4]+	396.27445	209.3
[M+K]+	417.20379	192.6
[M+H-H2O]+	361.23789	192.4
[M+HCOO]-	423.23883	210.1
[M+CH3COO]-	437.25448	210.3
[M+Na-2H]-	399.21530	189.6
[M]+	378.24008	196.4
[M]-	378.24118	196.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

379.24791

198.3

[M+Na]+

401.22985

199.7

[M-H]-

377.23335

194.3

[M+NH4]+

396.27445

209.3

[M+K]+

417.20379

192.6

[M+H-H2O]+

361.23789

192.4

[M+HCOO]-

423.23883

210.1

[M+CH3COO]-

437.25448

210.3

[M+Na-2H]-

399.21530

189.6

[M]+

378.24008

196.4

[M]-

378.24118

196.4

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

F4-neuroprostane (4-series)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe