PubChemLite - Tg(i-24:0/a-25:0/a-13:0)[rac] (C65H126O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C65H126O6/c1-7-60(5)52-46-40-34-30-26-22-18-14-10-12-16-20-24-28-32-36-44-50-56-65(68)71-62(58-70-64(67)55-49-43-38-37-41-47-53-61(6)8-2)57-69-63(66)54-48-42-35-31-27-23-19-15-11-9-13-17-21-25-29-33-39-45-51-59(3)4/h59-62H,7-58H2,1-6H3/t60?,61?,62-/m0/s1

InChIKey

YMOTYSMPQQKDPW-WUVFDDMKSA-N

Compound name

[(2S)-1-(10-methyldodecanoyloxy)-3-(22-methyltricosanoyloxy)propan-2-yl] 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]+	1003.9627	345.2
[M+Na]+	1025.9447	348.3
[M-H]-	1001.9482	328.5
[M+NH4]+	1020.9893	357.0
[M+K]+	1041.9186	363.1
[M+H-H2O]+	985.95270	346.5
[M+HCOO]-	1047.9536	329.5
[M+CH3COO]-	1061.9693	338.7
[M+Na-2H]-	1023.9301	321.6
[M]+	1002.9549	349.6
[M]-	1002.9560	349.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1003.9627

345.2

[M+Na]+

1025.9447

348.3

[M-H]-

1001.9482

328.5

[M+NH4]+

1020.9893

357.0

[M+K]+

1041.9186

363.1

[M+H-H2O]+

985.95270

346.5

[M+HCOO]-

1047.9536

329.5

[M+CH3COO]-

1061.9693

338.7

[M+Na-2H]-

1023.9301

321.6

[M]+

1002.9549

349.6

[M]-

1002.9560

349.6

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

Tg(i-24:0/a-25:0/a-13:0)[rac]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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