PubChemLite - Tg(18:1(11z)/20:3n6/18:1(11z)) (C59H104O6)

Structural Information

Molecular Formula

SMILES

CCCCCC/C=C\CCCCCCCCCC(=O)OCC(OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCC/C=C\CCCCCC

InChI

InChI=1S/C59H104O6/c1-4-7-10-13-16-19-22-25-28-29-32-35-38-41-44-47-50-53-59(62)65-56(54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2)55-64-58(61)52-49-46-43-40-37-34-31-27-24-21-18-15-12-9-6-3/h16,19-21,23-25,28,32,35,56H,4-15,17-18,22,26-27,29-31,33-34,36-55H2,1-3H3/b19-16-,23-20-,24-21-,28-25-,35-32-

InChIKey

GINUQLMQJYHXPI-NXEOBJJWSA-N

Compound name

1,3-bis[[(Z)-octadec-11-enoyl]oxy]propan-2-yl (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]+	909.79054	320.6
[M+Na]+	931.77248	326.0
[M-H]-	907.77598	305.5
[M+NH4]+	926.81708	328.9
[M+K]+	947.74642	334.5
[M+H-H2O]+	891.78052	320.8
[M+HCOO]-	953.78146	318.3
[M+CH3COO]-	967.79711	318.8
[M+Na-2H]-	929.75793	299.4
[M]+	908.78271	322.0
[M]-	908.78381	322.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

909.79054

320.6

[M+Na]+

931.77248

326.0

[M-H]-

907.77598

305.5

[M+NH4]+

926.81708

328.9

[M+K]+

947.74642

334.5

[M+H-H2O]+

891.78052

320.8

[M+HCOO]-

953.78146

318.3

[M+CH3COO]-

967.79711

318.8

[M+Na-2H]-

929.75793

299.4

[M]+

908.78271

322.0

[M]-

908.78381

322.0

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

Tg(18:1(11z)/20:3n6/18:1(11z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe