Tg(18:1(9z)/22:0/22:4(7z,10z,13z,16z)) (C65H116O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C65H116O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-37-40-43-46-49-52-55-58-64(67)70-61-62(60-69-63(66)57-54-51-48-45-42-39-36-27-24-21-18-15-12-9-6-3)71-65(68)59-56-53-50-47-44-41-38-35-33-31-29-26-23-20-17-14-11-8-5-2/h16,19,25,27-28,32,34,36,40,43,62H,4-15,17-18,20-24,26,29-31,33,35,37-39,41-42,44-61H2,1-3H3/b19-16-,28-25-,34-32-,36-27-,43-40-/t62-/m0/s1

InChIKey

POAJVUFATQHKFU-MKHDJUJDSA-N

Compound name

[(2S)-1-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] docosanoate

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]+	993.884476	337.4
[M+Na]+	1015.866418	341.9
[M-H]-	991.869924	320.1
[M+NH4]+	1010.911023	345.8
[M+K]+	1031.840358	352.8
[M+H-H2O]+	975.874460	337.1
[M+HCOO]-	1037.875401	333.1
[M+CH3COO]-	1051.891051	333.2
[M+Na-2H]-	1013.851866	314.2
[M]+	992.87665142	339.6
[M]-	992.87774858	339.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

993.884476

337.4

[M+Na]+

1015.866418

341.9

[M-H]-

991.869924

320.1

[M+NH4]+

1010.911023

345.8

[M+K]+

1031.840358

352.8

[M+H-H2O]+

975.874460

337.1

[M+HCOO]-

1037.875401

333.1

[M+CH3COO]-

1051.891051

333.2

[M+Na-2H]-

1013.851866

314.2

[M]+

992.87665142

339.6

[M]-

992.87774858

339.6

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

Tg(18:1(9z)/22:0/22:4(7z,10z,13z,16z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe