PubChemLite - Tg(a-15:0/a-21:0/17:0)[rac] (C56H108O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCC(C)CC

InChI

InChI=1S/C56H108O6/c1-6-9-10-11-12-13-14-15-19-22-25-31-36-41-46-54(57)60-49-53(50-61-55(58)47-42-37-32-28-27-30-35-40-45-52(5)8-3)62-56(59)48-43-38-33-26-23-20-17-16-18-21-24-29-34-39-44-51(4)7-2/h51-53H,6-50H2,1-5H3/t51?,52?,53-/m1/s1

InChIKey

VCWPQPWCBXJDOF-XPJWOSIMSA-N

Compound name

[(2R)-1-heptadecanoyloxy-3-(12-methyltetradecanoyloxy)propan-2-yl] 18-methylicosanoate

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]+	877.82188	320.6
[M+Na]+	899.80382	324.5
[M-H]-	875.80732	305.5
[M+NH4]+	894.84842	330.7
[M+K]+	915.77776	335.2
[M+H-H2O]+	859.81186	322.0
[M+HCOO]-	921.81280	310.3
[M+CH3COO]-	935.82845	317.3
[M+Na-2H]-	897.78927	299.3
[M]+	876.81405	323.2
[M]-	876.81515	323.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

877.82188

320.6

[M+Na]+

899.80382

324.5

[M-H]-

875.80732

305.5

[M+NH4]+

894.84842

330.7

[M+K]+

915.77776

335.2

[M+H-H2O]+

859.81186

322.0

[M+HCOO]-

921.81280

310.3

[M+CH3COO]-

935.82845

317.3

[M+Na-2H]-

897.78927

299.3

[M]+

876.81405

323.2

[M]-

876.81515

323.2

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

Tg(a-15:0/a-21:0/17:0)[rac]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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