PubChemLite - Tg(i-21:0/i-16:0/i-24:0) (C64H124O6)

Structural Information

Molecular Formula

SMILES

CC(C)CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCC(C)C

InChI

InChI=1S/C64H124O6/c1-58(2)50-44-38-32-26-20-16-12-9-7-8-10-14-18-22-29-35-41-47-53-62(65)68-56-61(70-64(67)55-49-43-37-31-25-24-28-34-40-46-52-60(5)6)57-69-63(66)54-48-42-36-30-23-19-15-11-13-17-21-27-33-39-45-51-59(3)4/h58-61H,7-57H2,1-6H3/t61-/m0/s1

InChIKey

BOFHPRCSPNZVKE-WMNDHARXSA-N

Compound name

[(2S)-3-(19-methylicosanoyloxy)-2-(14-methylpentadecanoyloxy)propyl] 22-methyltricosanoate

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]+	989.94708	342.4
[M+Na]+	1011.9290	345.7
[M-H]-	987.93252	326.1
[M+NH4]+	1006.9736	354.2
[M+K]+	1027.9030	360.1
[M+H-H2O]+	971.93706	343.8
[M+HCOO]-	1033.9380	327.1
[M+CH3COO]-	1047.9537	336.5
[M+Na-2H]-	1009.9145	319.2
[M]+	988.93925	346.7
[M]-	988.94035	346.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

989.94708

342.4

[M+Na]+

1011.9290

345.7

[M-H]-

987.93252

326.1

[M+NH4]+

1006.9736

354.2

[M+K]+

1027.9030

360.1

[M+H-H2O]+

971.93706

343.8

[M+HCOO]-

1033.9380

327.1

[M+CH3COO]-

1047.9537

336.5

[M+Na-2H]-

1009.9145

319.2

[M]+

988.93925

346.7

[M]-

988.94035

346.7

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

Tg(i-21:0/i-16:0/i-24:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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