PubChemLite - Tg(i-19:0/a-25:0/a-25:0) (C72H140O6)

Structural Information

Molecular Formula

SMILES

CCC(C)CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC

InChI

InChI=1S/C72H140O6/c1-7-67(5)59-53-47-41-35-29-23-17-13-9-11-15-19-25-31-37-43-49-55-61-70(73)76-64-69(65-77-71(74)62-56-50-44-38-32-27-21-22-28-34-40-46-52-58-66(3)4)78-72(75)63-57-51-45-39-33-26-20-16-12-10-14-18-24-30-36-42-48-54-60-68(6)8-2/h66-69H,7-65H2,1-6H3/t67?,68?,69-/m1/s1

InChIKey

NRWMBPHQUGVCQD-QMIMERQMSA-N

Compound name

[(2R)-3-(17-methyloctadecanoyloxy)-2-(22-methyltetracosanoyloxy)propyl] 22-methyltetracosanoate

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]+	1102.0723	363.7
[M+Na]+	1124.0542	365.9
[M-H]-	1100.0577	344.7
[M+NH4]+	1119.0988	375.7
[M+K]+	1140.0282	383.4
[M+H-H2O]+	1084.0623	364.7
[M+HCOO]-	1146.0632	345.9
[M+CH3COO]-	1160.0789	353.9
[M+Na-2H]-	1122.0397	338.1
[M]+	1101.0645	369.6
[M]-	1101.0655	369.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1102.0723

363.7

[M+Na]+

1124.0542

365.9

[M-H]-

1100.0577

344.7

[M+NH4]+

1119.0988

375.7

[M+K]+

1140.0282

383.4

[M+H-H2O]+

1084.0623

364.7

[M+HCOO]-

1146.0632

345.9

[M+CH3COO]-

1160.0789

353.9

[M+Na-2H]-

1122.0397

338.1

[M]+

1101.0645

369.6

[M]-

1101.0655

369.6

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

Tg(i-19:0/a-25:0/a-25:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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