20-e4t-neurop (C22H32O5)

Structural Information

Molecular Formula

SMILES

CC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@H]1C/C=C\C/C=C\C/C=C\CCC(=O)O)O)O

InChI

InChI=1S/C22H32O5/c1-2-17(23)14-15-19-18(20(24)16-21(19)25)12-10-8-6-4-3-5-7-9-11-13-22(26)27/h3-4,7-10,14-15,17-19,21,23,25H,2,5-6,11-13,16H2,1H3,(H,26,27)/b4-3-,9-7-,10-8-,15-14+/t17-,18-,19+,21+/m0/s1

InChIKey

BIHPRUQXOKWQGU-LRXWNGDYSA-N

Compound name

(4Z,7Z,10Z)-12-[(1S,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxypent-1-enyl]-5-oxocyclopentyl]dodeca-4,7,10-trienoic 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]+	377.232256	196.3
[M+Na]+	399.214198	198.5
[M-H]-	375.217704	193.7
[M+NH4]+	394.258803	208.0
[M+K]+	415.188138	191.5
[M+H-H2O]+	359.222240	190.3
[M+HCOO]-	421.223181	209.9
[M+CH3COO]-	435.238831	211.8
[M+Na-2H]-	397.199646	188.1
[M]+	376.22443142	195.5
[M]-	376.22552858	195.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

377.232256

196.3

[M+Na]+

399.214198

198.5

[M-H]-

375.217704

193.7

[M+NH4]+

394.258803

208.0

[M+K]+

415.188138

191.5

[M+H-H2O]+

359.222240

190.3

[M+HCOO]-

421.223181

209.9

[M+CH3COO]-

435.238831

211.8

[M+Na-2H]-

397.199646

188.1

[M]+

376.22443142

195.5

[M]-

376.22552858

195.5

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

20-e4t-neurop

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe