PubChemLite - 41691-92-3 (C22H34O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H34O4/c1-4-5-16-22(2,3)20(24)15-13-17-12-14-19(23)18(17)10-8-6-7-9-11-21(25)26/h6,8,12-15,17-18,20,24H,4-5,7,9-11,16H2,1-3H3,(H,25,26)/b8-6-,15-13+/t17-,18-,20-/m1/s1

InChIKey

MOTPSJUHMGPRFZ-QEJIITRLSA-N

Compound name

(Z)-7-[(1R,2S)-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopent-3-en-1-yl]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]+	363.25298	194.5
[M+Na]+	385.23492	197.1
[M-H]-	361.23842	193.7
[M+NH4]+	380.27952	207.7
[M+K]+	401.20886	191.9
[M+H-H2O]+	345.24296	188.8
[M+HCOO]-	407.24390	209.0
[M+CH3COO]-	421.25955	213.4
[M+Na-2H]-	383.22037	189.3
[M]+	362.24515	196.5
[M]-	362.24625	196.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

363.25298

194.5

[M+Na]+

385.23492

197.1

[M-H]-

361.23842

193.7

[M+NH4]+

380.27952

207.7

[M+K]+

401.20886

191.9

[M+H-H2O]+

345.24296

188.8

[M+HCOO]-

407.24390

209.0

[M+CH3COO]-

421.25955

213.4

[M+Na-2H]-

383.22037

189.3

[M]+

362.24515

196.5

[M]-

362.24625

196.5

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

41691-92-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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