PubChemLite - Tracylglycerol(24:1/22:0/18:0) (C67H130O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC

InChI

InChI=1S/C67H130O5/c1-4-7-10-13-16-19-22-25-28-31-33-34-36-37-39-42-45-48-51-54-57-60-66(68)71-64-65(63-70-62-59-56-53-50-47-44-41-30-27-24-21-18-15-12-9-6-3)72-67(69)61-58-55-52-49-46-43-40-38-35-32-29-26-23-20-17-14-11-8-5-2/h25,28,65H,4-24,26-27,29-64H2,1-3H3/b28-25-/t65-/m1/s1

InChIKey

IIXMYNVANVBPRN-RDRFMKFZSA-N

Compound name

[(2R)-2-docosanoyloxy-3-octadecoxypropyl] (Z)-tetracos-15-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]+	1015.9991	351.4
[M+Na]+	1037.9810	352.5
[M-H]-	1013.9845	327.1
[M+NH4]+	1033.0256	355.9
[M+K]+	1053.9550	366.2
[M+H-H2O]+	997.98906	349.9
[M+HCOO]-	1059.9900	344.7
[M+CH3COO]-	1074.0057	340.7
[M+Na-2H]-	1035.9665	324.7
[M]+	1014.9913	354.0
[M]-	1014.9923	354.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1015.9991

351.4

[M+Na]+

1037.9810

352.5

[M-H]-

1013.9845

327.1

[M+NH4]+

1033.0256

355.9

[M+K]+

1053.9550

366.2

[M+H-H2O]+

997.98906

349.9

[M+HCOO]-

1059.9900

344.7

[M+CH3COO]-

1074.0057

340.7

[M+Na-2H]-

1035.9665

324.7

[M]+

1014.9913

354.0

[M]-

1014.9923

354.0

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

Tracylglycerol(24:1/22:0/18:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe