PubChemLite - Tg(a-21:0/i-20:0/i-12:0)[rac] (C56H108O6)

Structural Information

Molecular Formula

SMILES

CCC(C)CCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC(C)C

InChI

InChI=1S/C56H108O6/c1-7-52(6)44-38-32-25-21-17-13-9-11-14-18-22-26-33-39-45-54(57)60-48-53(49-61-55(58)46-40-34-29-28-31-37-43-51(4)5)62-56(59)47-41-35-27-23-19-15-10-8-12-16-20-24-30-36-42-50(2)3/h50-53H,7-49H2,1-6H3/t52?,53-/m0/s1

InChIKey

ZJQUQUOGCZIPEL-FMZUJJTGSA-N

Compound name

[(2S)-2-(18-methylnonadecanoyloxy)-3-(10-methylundecanoyloxy)propyl] 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	319.6
[M+Na]+	899.80382	324.0
[M-H]-	875.80732	306.1
[M+NH4]+	894.84842	331.3
[M+K]+	915.77776	335.2
[M+H-H2O]+	859.81186	321.6
[M+HCOO]-	921.81280	307.0
[M+CH3COO]-	935.82845	317.8
[M+Na-2H]-	897.78927	299.0
[M]+	876.81405	322.6
[M]-	876.81515	322.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

877.82188

319.6

[M+Na]+

899.80382

324.0

[M-H]-

875.80732

306.1

[M+NH4]+

894.84842

331.3

[M+K]+

915.77776

335.2

[M+H-H2O]+

859.81186

321.6

[M+HCOO]-

921.81280

307.0

[M+CH3COO]-

935.82845

317.8

[M+Na-2H]-

897.78927

299.0

[M]+

876.81405

322.6

[M]-

876.81515

322.6

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

Tg(a-21:0/i-20:0/i-12:0)[rac]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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