PubChemLite - Docosanoic acid (C22H44O2)

Structural Information

Molecular Formula

C₂₂H₄₄O₂

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)O

InChI

InChI=1S/C22H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-21H2,1H3,(H,23,24)

InChIKey

UKMSUNONTOPOIO-UHFFFAOYSA-N

Compound name

docosanoic acid

Related CIDs

CID 8215
CID 160704
CID 161471
CID 164971
CID 165005
CID 167779
CID 167890
CID 169587
CID 172276
CID 3014845
CID 5460660
CID 6451528
CID 6455151
CID 9896841
CID 16217356
CID 20841646
CID 21924304
CID 22477175
CID 23663647
CID 23668838
CID 23689118
CID 53470672
CID 57346045
CID 156614036

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]+	341.34142	194.5
[M+Na]+	363.32336	201.0
[M+NH4]+	358.36796	199.3
[M+K]+	379.29730	192.3
[M-H]-	339.32686	192.4
[M+Na-2H]-	361.30881	193.5
[M]+	340.33359	194.5
[M]-	340.33469	194.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

341.34142

194.5

[M+Na]+

363.32336

201.0

[M+NH4]+

358.36796

199.3

[M+K]+

379.29730

192.3

[M-H]-

339.32686

192.4

[M+Na-2H]-

361.30881

193.5

[M]+

340.33359

194.5

[M]-

340.33469

194.5

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

Docosanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe