PubChemLite - Diacylglycerol(24:1n9/18:3n3) (C45H80O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C45H80O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-27-29-31-33-35-37-39-44(47)49-42-43(41-46)50-45(48)40-38-36-34-32-30-28-25-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-19,25,43,46H,3-5,7,9-11,13,15-16,20-24,26-42H2,1-2H3/b8-6-,14-12-,19-17-,25-18-/t43-/m0/s1

InChIKey

BDVYDEMAVHYMHV-UUNVFPILSA-N

Compound name

[(2S)-3-hydroxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (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]+	701.60788	277.6
[M+Na]+	723.58982	283.0
[M-H]-	699.59332	263.3
[M+NH4]+	718.63442	280.6
[M+K]+	739.56376	286.4
[M+H-H2O]+	683.59786	277.0
[M+HCOO]-	745.59880	279.4
[M+CH3COO]-	759.61445	280.8
[M+Na-2H]-	721.57527	259.5
[M]+	700.60005	276.3
[M]-	700.60115	276.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

701.60788

277.6

[M+Na]+

723.58982

283.0

[M-H]-

699.59332

263.3

[M+NH4]+

718.63442

280.6

[M+K]+

739.56376

286.4

[M+H-H2O]+

683.59786

277.0

[M+HCOO]-

745.59880

279.4

[M+CH3COO]-

759.61445

280.8

[M+Na-2H]-

721.57527

259.5

[M]+

700.60005

276.3

[M]-

700.60115

276.3

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

Diacylglycerol(24:1n9/18:3n3)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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