PubChemLite - Tg(20:1(11z)/20:5(5z,8z,11z,14z,17z)/20:1(11z)) (C63H108O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCCCC(=O)OCC(OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCCCC/C=C\CCCCCCCC

InChI

InChI=1S/C63H108O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-61(64)67-58-60(69-63(66)57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)59-68-62(65)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h9,12,18,21,25-30,36,39,45,48,60H,4-8,10-11,13-17,19-20,22-24,31-35,37-38,40-44,46-47,49-59H2,1-3H3/b12-9-,21-18-,28-25-,29-26-,30-27-,39-36-,48-45-

InChIKey

HOYRPNXXNBFEAZ-ZAMVXBHRSA-N

Compound name

[2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(Z)-icos-11-enoyl]oxypropyl] (Z)-icos-11-enoate

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]+	961.82188	328.3
[M+Na]+	983.80382	334.3
[M-H]-	959.80732	313.4
[M+NH4]+	978.84842	337.3
[M+K]+	999.77776	343.5
[M+H-H2O]+	943.81186	328.3
[M+HCOO]-	1005.8128	326.3
[M+CH3COO]-	1019.8285	326.7
[M+Na-2H]-	981.78927	306.7
[M]+	960.81405	329.8
[M]-	960.81515	329.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

961.82188

328.3

[M+Na]+

983.80382

334.3

[M-H]-

959.80732

313.4

[M+NH4]+

978.84842

337.3

[M+K]+

999.77776

343.5

[M+H-H2O]+

943.81186

328.3

[M+HCOO]-

1005.8128

326.3

[M+CH3COO]-

1019.8285

326.7

[M+Na-2H]-

981.78927

306.7

[M]+

960.81405

329.8

[M]-

960.81515

329.8

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

Tg(20:1(11z)/20:5(5z,8z,11z,14z,17z)/20:1(11z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe