PubChemLite - 7,8-epoxy-17s-hdha (C22H30O4)

Structural Information

Molecular Formula

SMILES

CC/C=C\C[C@@H](/C=C/C=C\C=C\C=C\C1C(O1)C/C=C\CCC(=O)O)O

InChI

InChI=1S/C22H30O4/c1-2-3-9-14-19(23)15-10-6-4-5-7-11-16-20-21(26-20)17-12-8-13-18-22(24)25/h3-12,15-16,19-21,23H,2,13-14,17-18H2,1H3,(H,24,25)/b6-4-,7-5+,9-3-,12-8-,15-10+,16-11+/t19-,20?,21?/m0/s1

InChIKey

BOFBVWROGCPAFH-VEYGSZKMSA-N

Compound name

(Z)-6-[3-[(1E,3E,5Z,7E,9S,11Z)-9-hydroxytetradeca-1,3,5,7,11-pentaenyl]oxiran-2-yl]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]+	359.22170	189.1
[M+Na]+	381.20364	193.9
[M-H]-	357.20714	189.8
[M+NH4]+	376.24824	195.1
[M+K]+	397.17758	185.8
[M+H-H2O]+	341.21168	182.0
[M+HCOO]-	403.21262	204.6
[M+CH3COO]-	417.22827	211.8
[M+Na-2H]-	379.18909	186.1
[M]+	358.21387	194.2
[M]-	358.21497	194.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

359.22170

189.1

[M+Na]+

381.20364

193.9

[M-H]-

357.20714

189.8

[M+NH4]+

376.24824

195.1

[M+K]+

397.17758

185.8

[M+H-H2O]+

341.21168

182.0

[M+HCOO]-

403.21262

204.6

[M+CH3COO]-

417.22827

211.8

[M+Na-2H]-

379.18909

186.1

[M]+

358.21387

194.2

[M]-

358.21497

194.2

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

7,8-epoxy-17s-hdha

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe