PubChemLite - Fa 42:6 (C42H72O2)

Structural Information

Molecular Formula

SMILES

CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCCCCC(=O)O

InChI

InChI=1S/C42H72O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42(43)44/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-41H2,1H3,(H,43,44)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-

InChIKey

JHOILAIIFLUKPO-KUBAVDMBSA-N

Compound name

(24Z,27Z,30Z,33Z,36Z,39Z)-dotetraconta-24,27,30,33,36,39-hexaenoic 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]+	609.56048	259.5
[M+Na]+	631.54242	266.3
[M-H]-	607.54592	241.8
[M+NH4]+	626.58702	257.2
[M+K]+	647.51636	267.4
[M+H-H2O]+	591.55046	257.4
[M+HCOO]-	653.55140	267.6
[M+CH3COO]-	667.56705	265.9
[M+Na-2H]-	629.52787	242.9
[M]+	608.55265	257.4
[M]-	608.55375	257.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

609.56048

259.5

[M+Na]+

631.54242

266.3

[M-H]-

607.54592

241.8

[M+NH4]+

626.58702

257.2

[M+K]+

647.51636

267.4

[M+H-H2O]+

591.55046

257.4

[M+HCOO]-

653.55140

267.6

[M+CH3COO]-

667.56705

265.9

[M+Na-2H]-

629.52787

242.9

[M]+

608.55265

257.4

[M]-

608.55375

257.4

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

Fa 42:6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe