PubChemLite - Tg(i-21:0/a-17:0/i-13:0)[rac] (C54H104O6)

Structural Information

Molecular Formula

SMILES

CCC(C)CCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCC(C)C

InChI

InChI=1S/C54H104O6/c1-7-50(6)42-36-30-24-18-15-16-20-26-33-39-45-54(57)60-51(47-59-53(56)44-38-32-27-21-23-29-35-41-49(4)5)46-58-52(55)43-37-31-25-19-14-12-10-8-9-11-13-17-22-28-34-40-48(2)3/h48-51H,7-47H2,1-6H3/t50?,51-/m0/s1

InChIKey

DEBCRPUCYFPGMJ-NPGUAINNSA-N

Compound name

[(2S)-3-(11-methyldodecanoyloxy)-2-(14-methylhexadecanoyloxy)propyl] 19-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]+	849.79054	313.6
[M+Na]+	871.77248	318.4
[M-H]-	847.77598	300.8
[M+NH4]+	866.81708	325.3
[M+K]+	887.74642	328.8
[M+H-H2O]+	831.78052	315.8
[M+HCOO]-	893.78146	301.7
[M+CH3COO]-	907.79711	313.0
[M+Na-2H]-	869.75793	293.8
[M]+	848.78271	316.4
[M]-	848.78381	316.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

849.79054

313.6

[M+Na]+

871.77248

318.4

[M-H]-

847.77598

300.8

[M+NH4]+

866.81708

325.3

[M+K]+

887.74642

328.8

[M+H-H2O]+

831.78052

315.8

[M+HCOO]-

893.78146

301.7

[M+CH3COO]-

907.79711

313.0

[M+Na-2H]-

869.75793

293.8

[M]+

848.78271

316.4

[M]-

848.78381

316.4

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/a-17:0/i-13:0)[rac]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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