PubChemLite - Diacylglycerol(24:1n9/22:5n3) (C49H84O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C49H84O5/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-27-29-31-33-35-37-39-41-43-48(51)53-46-47(45-50)54-49(52)44-42-40-38-36-34-32-30-28-25-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,25,28,32,34,47,50H,3-5,7,9-11,13,15-16,21-24,26-27,29-31,33,35-46H2,1-2H3/b8-6-,14-12-,19-17-,20-18-,28-25-,34-32-/t47-/m0/s1

InChIKey

YIXVYSJFXRDGCI-YEZLDMBLSA-N

Compound name

[(2S)-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-hydroxypropyl] (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]+	753.63918	286.2
[M+Na]+	775.62112	292.2
[M-H]-	751.62462	272.1
[M+NH4]+	770.66572	289.8
[M+K]+	791.59506	296.3
[M+H-H2O]+	735.62916	285.3
[M+HCOO]-	797.63010	288.2
[M+CH3COO]-	811.64575	289.2
[M+Na-2H]-	773.60657	267.6
[M]+	752.63135	284.6
[M]-	752.63245	284.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

753.63918

286.2

[M+Na]+

775.62112

292.2

[M-H]-

751.62462

272.1

[M+NH4]+

770.66572

289.8

[M+K]+

791.59506

296.3

[M+H-H2O]+

735.62916

285.3

[M+HCOO]-

797.63010

288.2

[M+CH3COO]-

811.64575

289.2

[M+Na-2H]-

773.60657

267.6

[M]+

752.63135

284.6

[M]-

752.63245

284.6

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

Diacylglycerol(24:1n9/22:5n3)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe