PubChemLite - 38:5(w6) (C38H66O2)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCCC(=O)O

InChI

InChI=1S/C38H66O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38(39)40/h6-7,9-10,12-13,15-16,18-19H,2-5,8,11,14,17,20-37H2,1H3,(H,39,40)/b7-6-,10-9-,13-12-,16-15-,19-18-

InChIKey

AXFLUKXDXHPZBO-WMPRHZDHSA-N

Compound name

(20Z,23Z,26Z,29Z,32Z)-octatriaconta-20,23,26,29,32-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]+	555.51358	248.2
[M+Na]+	577.49552	255.2
[M-H]-	553.49902	231.3
[M+NH4]+	572.54012	245.8
[M+K]+	593.46946	255.1
[M+H-H2O]+	537.50356	246.6
[M+HCOO]-	599.50450	257.1
[M+CH3COO]-	613.52015	255.9
[M+Na-2H]-	575.48097	232.9
[M]+	554.50575	246.6
[M]-	554.50685	246.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

555.51358

248.2

[M+Na]+

577.49552

255.2

[M-H]-

553.49902

231.3

[M+NH4]+

572.54012

245.8

[M+K]+

593.46946

255.1

[M+H-H2O]+

537.50356

246.6

[M+HCOO]-

599.50450

257.1

[M+CH3COO]-

613.52015

255.9

[M+Na-2H]-

575.48097

232.9

[M]+

554.50575

246.6

[M]-

554.50685

246.6

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

38:5(w6)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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