PubChemLite - 1,3-dieicosatrienoin (8z,11z,14z) (C43H72O5)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OCC(O)COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C43H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(45)47-39-41(44)40-48-43(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,23-26,41,44H,3-10,15-16,21-22,27-40H2,1-2H3/b13-11-,14-12-,19-17-,20-18-,25-23-,26-24-

InChIKey

YTOCFNTUAXVUGF-HUYIQXHZSA-N

Compound name

[2-hydroxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate

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]+	669.54524	267.2
[M+Na]+	691.52718	274.2
[M-H]-	667.53068	255.4
[M+NH4]+	686.57178	271.0
[M+K]+	707.50112	275.9
[M+H-H2O]+	651.53522	266.9
[M+HCOO]-	713.53616	271.5
[M+CH3COO]-	727.55181	273.0
[M+Na-2H]-	689.51263	251.0
[M]+	668.53741	265.5
[M]-	668.53851	265.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

669.54524

267.2

[M+Na]+

691.52718

274.2

[M-H]-

667.53068

255.4

[M+NH4]+

686.57178

271.0

[M+K]+

707.50112

275.9

[M+H-H2O]+

651.53522

266.9

[M+HCOO]-

713.53616

271.5

[M+CH3COO]-

727.55181

273.0

[M+Na-2H]-

689.51263

251.0

[M]+

668.53741

265.5

[M]-

668.53851

265.5

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

1,3-dieicosatrienoin (8z,11z,14z)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe