PubChemLite - 21-dimethylarsinoyl-(7z, 10z,13z,16z,19z)-heneicosapentaenoic acid (C23H37AsO3)

Structural Information

Molecular Formula

SMILES

C[As](=O)(C)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O

InChI

InChI=1S/C23H37AsO3/c1-24(2,27)22-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-23(25)26/h3,5-6,8-9,11-12,14,18,20H,4,7,10,13,15-17,19,21-22H2,1-2H3,(H,25,26)/b5-3-,8-6-,11-9-,14-12-,20-18-

InChIKey

ULFAOEFFCWUSHM-BSFPNHDCSA-N

Compound name

(7Z,10Z,13Z,16Z,19Z)-21-dimethylarsorylhenicosa-7,10,13,16,19-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]+	437.20314	210.9
[M+Na]+	459.18508	212.4
[M-H]-	435.18858	206.7
[M+NH4]+	454.22968	209.8
[M+K]+	475.15902	204.4
[M+H-H2O]+	419.19312	203.9
[M+HCOO]-	481.19406	224.6
[M+CH3COO]-	495.20971	218.5
[M+Na-2H]-	457.17053	206.8
[M]+	436.19531	215.2
[M]-	436.19641	215.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.20314

210.9

[M+Na]+

459.18508

212.4

[M-H]-

435.18858

206.7

[M+NH4]+

454.22968

209.8

[M+K]+

475.15902

204.4

[M+H-H2O]+

419.19312

203.9

[M+HCOO]-

481.19406

224.6

[M+CH3COO]-

495.20971

218.5

[M+Na-2H]-

457.17053

206.8

[M]+

436.19531

215.2

[M]-

436.19641

215.2

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

21-dimethylarsinoyl-(7z, 10z,13z,16z,19z)-heneicosapentaenoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe