PubChemLite - 9s-hepe (C20H30O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-10-13-16-19(21)17-14-11-9-12-15-18-20(22)23/h3-4,6-7,9-11,13-14,17,19,21H,2,5,8,12,15-16,18H2,1H3,(H,22,23)/b4-3-,7-6-,11-9-,13-10-,17-14+/t19-/m0/s1

InChIKey

OXOPDAZWPWFJEW-FPRWAWDYSA-N

Compound name

(5Z,7E,9S,11Z,14Z,17Z)-9-hydroxyicosa-5,7,11,14,17-pentaenoic 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]+	319.22676	184.7
[M+Na]+	341.20870	187.0
[M-H]-	317.21220	180.0
[M+NH4]+	336.25330	197.7
[M+K]+	357.18264	180.0
[M+H-H2O]+	301.21674	178.5
[M+HCOO]-	363.21768	200.9
[M+CH3COO]-	377.23333	203.2
[M+Na-2H]-	339.19415	181.1
[M]+	318.21893	185.9
[M]-	318.22003	185.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

319.22676

184.7

[M+Na]+

341.20870

187.0

[M-H]-

317.21220

180.0

[M+NH4]+

336.25330

197.7

[M+K]+

357.18264

180.0

[M+H-H2O]+

301.21674

178.5

[M+HCOO]-

363.21768

200.9

[M+CH3COO]-

377.23333

203.2

[M+Na-2H]-

339.19415

181.1

[M]+

318.21893

185.9

[M]-

318.22003

185.9

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

9s-hepe

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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