PubChemLite - Tg(a-13:0/i-20:0/i-18:0)[rac] (C54H104O6)

Structural Information

Molecular Formula

SMILES

CCC(C)CCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC(C)C

InChI

InChI=1S/C54H104O6/c1-7-50(6)42-36-30-26-27-32-38-44-53(56)59-47-51(46-58-52(55)43-37-31-24-20-16-13-12-15-19-23-29-35-41-49(4)5)60-54(57)45-39-33-25-21-17-11-9-8-10-14-18-22-28-34-40-48(2)3/h48-51H,7-47H2,1-6H3/t50?,51-/m1/s1

InChIKey

ZURCTRMZWLBPDZ-HUWKAXHXSA-N

Compound name

[(2R)-1-(10-methyldodecanoyloxy)-3-(16-methylheptadecanoyloxy)propan-2-yl] 18-methylnonadecanoate

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(a-13:0/i-20:0/i-18:0)[rac]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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