PubChemLite - Tg(14:1(9z)/18:4(6z,9z,12z,15z)/20:5(5z,8z,11z,14z,17z)) (C55H86O6)

Structural Information

Molecular Formula

SMILES

CCCC/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C55H86O6/c1-4-7-10-13-16-19-22-24-26-27-29-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-25-23-20-17-14-11-8-5-2/h7-8,10-11,15-20,24-26,28-30,34,36-37,39,52H,4-6,9,12-14,21-23,27,31-33,35,38,40-51H2,1-3H3/b10-7-,11-8-,18-15-,19-16-,20-17-,26-24-,28-25-,30-29-,37-34-,39-36-/t52-/m0/s1

InChIKey

ZCHMUPNOWBLFPP-SUKCSISNSA-N

Compound name

[(2S)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

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]+	843.64974	301.1
[M+Na]+	865.63168	310.1
[M-H]-	841.63518	291.5
[M+NH4]+	860.67628	311.0
[M+K]+	881.60562	314.6
[M+H-H2O]+	825.63972	301.8
[M+HCOO]-	887.64066	304.4
[M+CH3COO]-	901.65631	303.6
[M+Na-2H]-	863.61713	283.6
[M]+	842.64191	300.9
[M]-	842.64301	300.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

843.64974

301.1

[M+Na]+

865.63168

310.1

[M-H]-

841.63518

291.5

[M+NH4]+

860.67628

311.0

[M+K]+

881.60562

314.6

[M+H-H2O]+

825.63972

301.8

[M+HCOO]-

887.64066

304.4

[M+CH3COO]-

901.65631

303.6

[M+Na-2H]-

863.61713

283.6

[M]+

842.64191

300.9

[M]-

842.64301

300.9

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

Tg(14:1(9z)/18:4(6z,9z,12z,15z)/20:5(5z,8z,11z,14z,17z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe