PubChemLite - Tg(20:0/20:1(11z)/20:5(5z,8z,11z,14z,17z)) (C63H110O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C63H110O6/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/h7,10,16,19,25,27-28,30,34,37,43,46,60H,4-6,8-9,11-15,17-18,20-24,26,29,31-33,35-36,38-42,44-45,47-59H2,1-3H3/b10-7-,19-16-,28-25-,30-27-,37-34-,46-43-/t60-/m1/s1

InChIKey

IULQMBPZWYNZEZ-KZPSUCHSSA-N

Compound name

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

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]+	963.83754	337.7
[M+Na]+	985.81948	338.3
[M+NH4]+	980.86408	339.6
[M+K]+	1001.7934	342.9
[M-H]-	961.82298	320.9
[M+Na-2H]-	983.80493	331.1
[M]+	962.82971	334.6
[M]-	962.83081	334.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

963.83754

337.7

[M+Na]+

985.81948

338.3

[M+NH4]+

980.86408

339.6

[M+K]+

1001.7934

342.9

[M-H]-

961.82298

320.9

[M+Na-2H]-

983.80493

331.1

[M]+

962.82971

334.6

[M]-

962.83081

334.6

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

Tg(20:0/20:1(11z)/20:5(5z,8z,11z,14z,17z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe