PubChemLite - Ono-ae-248 (C22H36O5)

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)OC)OC

InChI

InChI=1S/C22H36O5/c1-4-5-8-11-17(26-2)14-15-19-18(20(23)16-21(19)27-3)12-9-6-7-10-13-22(24)25/h6,9,14-15,17-19,21H,4-5,7-8,10-13,16H2,1-3H3,(H,24,25)/b9-6-,15-14+/t17-,18+,19+,21+/m0/s1

InChIKey

MXDQOCKVVLKVJS-QKIVIXBWSA-N

Compound name

(Z)-7-[(1R,2R,3R)-3-methoxy-2-[(E,3S)-3-methoxyoct-1-enyl]-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]+	381.26358	197.7
[M+Na]+	403.24552	200.1
[M-H]-	379.24902	197.9
[M+NH4]+	398.29012	210.8
[M+K]+	419.21946	196.0
[M+H-H2O]+	363.25356	191.2
[M+HCOO]-	425.25450	214.0
[M+CH3COO]-	439.27015	219.2
[M+Na-2H]-	401.23097	190.5
[M]+	380.25575	202.4
[M]-	380.25685	202.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

381.26358

197.7

[M+Na]+

403.24552

200.1

[M-H]-

379.24902

197.9

[M+NH4]+

398.29012

210.8

[M+K]+

419.21946

196.0

[M+H-H2O]+

363.25356

191.2

[M+HCOO]-

425.25450

214.0

[M+CH3COO]-

439.27015

219.2

[M+Na-2H]-

401.23097

190.5

[M]+

380.25575

202.4

[M]-

380.25685

202.4

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

Ono-ae-248

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe