PubChemLite - Tg(i-20:0/20:0/i-22:0) (C65H126O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C65H126O6/c1-6-7-8-9-10-11-12-13-14-15-20-27-32-37-42-47-52-57-65(68)71-62(59-70-64(67)56-51-46-41-36-31-26-22-21-24-29-34-39-44-49-54-61(4)5)58-69-63(66)55-50-45-40-35-30-25-19-17-16-18-23-28-33-38-43-48-53-60(2)3/h60-62H,6-59H2,1-5H3/t62-/m1/s1

InChIKey

GGVRFNMNQXBCRA-YEASRJMDSA-N

Compound name

[(2R)-2-icosanoyloxy-3-(18-methylnonadecanoyloxy)propyl] 20-methylhenicosanoate

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(i-20:0/20:0/i-22:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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