PubChemLite - Chebi:152564 (C20H32O6)

Structural Information

Molecular Formula

SMILES

CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1C/C=C\CCCC(=O)O)O)OO

InChI

InChI=1S/C20H32O6/c1-2-3-6-9-15(26-25)12-13-17-16(18(21)14-19(17)22)10-7-4-5-8-11-20(23)24/h4,7,12-13,15-17,19,22,25H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1

InChIKey

RGQICUMNQVAHES-ARSRFYASSA-N

Compound name

(Z)-7-[(1R,2R,3R)-2-[(E,3S)-3-hydroperoxyoct-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-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]+	369.22716	192.8
[M+Na]+	391.20910	196.5
[M+NH4]+	386.25370	194.6
[M+K]+	407.18304	194.6
[M-H]-	367.21260	188.3
[M+Na-2H]-	389.19455	188.5
[M]+	368.21933	191.1
[M]-	368.22043	191.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

369.22716

192.8

[M+Na]+

391.20910

196.5

[M+NH4]+

386.25370

194.6

[M+K]+

407.18304

194.6

[M-H]-

367.21260

188.3

[M+Na-2H]-

389.19455

188.5

[M]+

368.21933

191.1

[M]-

368.22043

191.1

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

Chebi:152564

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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