PubChemLite - Mar1n-3 dpa (C22H34O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H34O4/c1-2-3-4-5-6-10-15-20(23)16-11-7-8-12-17-21(24)18-13-9-14-19-22(25)26/h3-4,6-8,10-12,16-17,20-21,23-24H,2,5,9,13-15,18-19H2,1H3,(H,25,26)/b4-3-,8-7+,10-6-,16-11-,17-12+/t20-,21-/m0/s1

InChIKey

QWOUVGWCGKEVEB-NEVPTXAHSA-N

Compound name

(7R,8E,10E,12Z,14S,16Z,19Z)-7,14-dihydroxydocosa-8,10,12,16,19-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]+	363.25298	197.0
[M+Na]+	385.23492	197.7
[M-H]-	361.23842	190.5
[M+NH4]+	380.27952	191.4
[M+K]+	401.20886	190.5
[M+H-H2O]+	345.24296	190.5
[M+HCOO]-	407.24390	200.3
[M+CH3COO]-	421.25955	209.6
[M+Na-2H]-	383.22037	190.6
[M]+	362.24515	197.8
[M]-	362.24625	197.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

363.25298

197.0

[M+Na]+

385.23492

197.7

[M-H]-

361.23842

190.5

[M+NH4]+

380.27952

191.4

[M+K]+

401.20886

190.5

[M+H-H2O]+

345.24296

190.5

[M+HCOO]-

407.24390

200.3

[M+CH3COO]-

421.25955

209.6

[M+Na-2H]-

383.22037

190.6

[M]+

362.24515

197.8

[M]-

362.24625

197.8

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

Mar1n-3 dpa

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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