Tracylglycerol(24:0/22:2/20:1) (C69H128O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC

InChI

InChI=1S/C69H128O6/c1-4-7-10-13-16-19-22-25-28-31-33-34-36-38-41-44-47-50-53-56-59-62-68(71)74-65-66(64-73-67(70)61-58-55-52-49-46-43-40-37-30-27-24-21-18-15-12-9-6-3)75-69(72)63-60-57-54-51-48-45-42-39-35-32-29-26-23-20-17-14-11-8-5-2/h17,20,26-27,29-30,66H,4-16,18-19,21-25,28,31-65H2,1-3H3/b20-17-,29-26-,30-27-/t66-/m1/s1

InChIKey

VXRCEYHOXMRDID-VCPGNQSHSA-N

Compound name

[(2S)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(Z)-icos-11-enoyl]oxypropyl] tetracosanoate

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]+	1053.978376	352.2
[M+Na]+	1075.960318	354.9
[M-H]-	1051.963824	331.9
[M+NH4]+	1071.004923	360.0
[M+K]+	1091.934258	368.3
[M+H-H2O]+	1035.968360	351.6
[M+HCOO]-	1097.969301	344.9
[M+CH3COO]-	1111.984951	344.1
[M+Na-2H]-	1073.945766	326.7
[M]+	1052.97055142	355.6
[M]-	1052.97164858	355.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1053.978376

352.2

[M+Na]+

1075.960318

354.9

[M-H]-

1051.963824

331.9

[M+NH4]+

1071.004923

360.0

[M+K]+

1091.934258

368.3

[M+H-H2O]+

1035.968360

351.6

[M+HCOO]-

1097.969301

344.9

[M+CH3COO]-

1111.984951

344.1

[M+Na-2H]-

1073.945766

326.7

[M]+

1052.97055142

355.6

[M]-

1052.97164858

355.6

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

Tracylglycerol(24:0/22:2/20:1)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe