PubChemLite - Tracylglycerol(16:1/20:5/16:1) (C55H92O6)

Structural Information

Molecular Formula

SMILES

CCCCCC/C=C\CCCCCCCC(=O)OCC(OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCC/C=C\CCCCCC

InChI

InChI=1S/C55H92O6/c1-4-7-10-13-16-19-22-25-26-27-28-31-34-37-40-43-46-49-55(58)61-52(50-59-53(56)47-44-41-38-35-32-29-23-20-17-14-11-8-5-2)51-60-54(57)48-45-42-39-36-33-30-24-21-18-15-12-9-6-3/h7,10,16,19-21,23-26,28,31,37,40,52H,4-6,8-9,11-15,17-18,22,27,29-30,32-36,38-39,41-51H2,1-3H3/b10-7-,19-16-,23-20-,24-21-,26-25-,31-28-,40-37-

InChIKey

HMGXNEWHDKSFMM-SKDKVVOLSA-N

Compound name

1,3-bis[[(Z)-hexadec-9-enoyl]oxy]propan-2-yl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

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]+	849.69668	310.6
[M+Na]+	871.67862	312.3
[M+NH4]+	866.72322	312.7
[M+K]+	887.65256	315.3
[M-H]-	847.68212	297.1
[M+Na-2H]-	869.66407	306.8
[M]+	848.68885	308.3
[M]-	848.68995	308.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

849.69668

310.6

[M+Na]+

871.67862

312.3

[M+NH4]+

866.72322

312.7

[M+K]+

887.65256

315.3

[M-H]-

847.68212

297.1

[M+Na-2H]-

869.66407

306.8

[M]+

848.68885

308.3

[M]-

848.68995

308.3

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

Tracylglycerol(16:1/20:5/16:1)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe