PubChemLite - Tg(20:0/a-21:0/a-21:0)[rac] (C65H126O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C65H126O6/c1-6-9-10-11-12-13-14-15-16-17-18-25-30-35-40-45-50-55-63(66)69-58-62(71-65(68)57-52-47-42-37-32-27-22-20-24-29-34-39-44-49-54-61(5)8-3)59-70-64(67)56-51-46-41-36-31-26-21-19-23-28-33-38-43-48-53-60(4)7-2/h60-62H,6-59H2,1-5H3/t60?,61?,62-/m0/s1

InChIKey

APDMRCHEQWSGLE-WUVFDDMKSA-N

Compound name

[(2S)-3-icosanoyloxy-2-(18-methylicosanoyloxy)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]+	1003.9627	346.3
[M+Na]+	1025.9447	348.9
[M-H]-	1001.9482	328.1
[M+NH4]+	1020.9893	356.5
[M+K]+	1041.9186	363.1
[M+H-H2O]+	985.95270	347.0
[M+HCOO]-	1047.9536	333.0
[M+CH3COO]-	1061.9693	338.3
[M+Na-2H]-	1023.9301	322.0
[M]+	1002.9549	350.3
[M]-	1002.9560	350.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1003.9627

346.3

[M+Na]+

1025.9447

348.9

[M-H]-

1001.9482

328.1

[M+NH4]+

1020.9893

356.5

[M+K]+

1041.9186

363.1

[M+H-H2O]+

985.95270

347.0

[M+HCOO]-

1047.9536

333.0

[M+CH3COO]-

1061.9693

338.3

[M+Na-2H]-

1023.9301

322.0

[M]+

1002.9549

350.3

[M]-

1002.9560

350.3

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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