PubChemLite - 14-e4t-neurop (C22H32O5)

Structural Information

Molecular Formula

SMILES

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

InChI

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

InChIKey

BCQOUZGZSCCQCM-HHBLIWCPSA-N

Compound name

(Z)-6-[(1S,2R,3R)-3-hydroxy-2-[(1E,3S,5Z,8Z)-3-hydroxyundeca-1,5,8-trienyl]-5-oxocyclopentyl]hex-4-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]+	377.23226	196.3
[M+Na]+	399.21420	198.5
[M-H]-	375.21770	193.7
[M+NH4]+	394.25880	208.0
[M+K]+	415.18814	191.5
[M+H-H2O]+	359.22224	190.3
[M+HCOO]-	421.22318	209.9
[M+CH3COO]-	435.23883	211.8
[M+Na-2H]-	397.19965	188.1
[M]+	376.22443	195.5
[M]-	376.22553	195.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

377.23226

196.3

[M+Na]+

399.21420

198.5

[M-H]-

375.21770

193.7

[M+NH4]+

394.25880

208.0

[M+K]+

415.18814

191.5

[M+H-H2O]+

359.22224

190.3

[M+HCOO]-

421.22318

209.9

[M+CH3COO]-

435.23883

211.8

[M+Na-2H]-

397.19965

188.1

[M]+

376.22443

195.5

[M]-

376.22553

195.5

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

14-e4t-neurop

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe