PubChemLite - Tg(15:0/18:4(6z,9z,12z,15z)/18:4(6z,9z,12z,15z)) (C54H88O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C54H88O6/c1-4-7-10-13-16-19-22-25-27-29-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-31-24-21-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-30-28-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,25-28,32-33,35-36,51H,4-6,9,12-15,18,21-24,29-31,34,37-50H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,27-25-,28-26-,35-32-,36-33-/t51-/m0/s1

InChIKey

RATNSBOIJOOATM-HEWFOHBUSA-N

Compound name

[(2S)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-pentadecanoyloxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate

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]+	833.66538	301.0
[M+Na]+	855.64732	309.0
[M-H]-	831.65082	290.1
[M+NH4]+	850.69192	310.3
[M+K]+	871.62126	314.0
[M+H-H2O]+	815.65536	301.7
[M+HCOO]-	877.65630	303.0
[M+CH3COO]-	891.67195	303.2
[M+Na-2H]-	853.63277	282.9
[M]+	832.65755	301.1
[M]-	832.65865	301.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

833.66538

301.0

[M+Na]+

855.64732

309.0

[M-H]-

831.65082

290.1

[M+NH4]+

850.69192

310.3

[M+K]+

871.62126

314.0

[M+H-H2O]+

815.65536

301.7

[M+HCOO]-

877.65630

303.0

[M+CH3COO]-

891.67195

303.2

[M+Na-2H]-

853.63277

282.9

[M]+

832.65755

301.1

[M]-

832.65865

301.1

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

Tg(15:0/18:4(6z,9z,12z,15z)/18:4(6z,9z,12z,15z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe