PubChemLite - Tg(i-12:0/i-12:0/i-13:0) (C40H76O6)

Structural Information

Molecular Formula

SMILES

CC(C)CCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)C

InChI

InChI=1S/C40H76O6/c1-34(2)26-20-14-8-7-9-17-23-29-38(41)44-32-37(46-40(43)31-25-19-13-11-16-22-28-36(5)6)33-45-39(42)30-24-18-12-10-15-21-27-35(3)4/h34-37H,7-33H2,1-6H3/t37-/m1/s1

InChIKey

FXYMXALQYZGYLT-DIPNUNPCSA-N

Compound name

[(2R)-2,3-bis(10-methylundecanoyloxy)propyl] 11-methyldodecanoate

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]+	653.57148	269.3
[M+Na]+	675.55342	276.3
[M-H]-	651.55692	261.7
[M+NH4]+	670.59802	281.1
[M+K]+	691.52736	281.1
[M+H-H2O]+	635.56146	272.8
[M+HCOO]-	697.56240	262.7
[M+CH3COO]-	711.57805	277.3
[M+Na-2H]-	673.53887	254.8
[M]+	652.56365	271.1
[M]-	652.56475	271.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

653.57148

269.3

[M+Na]+

675.55342

276.3

[M-H]-

651.55692

261.7

[M+NH4]+

670.59802

281.1

[M+K]+

691.52736

281.1

[M+H-H2O]+

635.56146

272.8

[M+HCOO]-

697.56240

262.7

[M+CH3COO]-

711.57805

277.3

[M+Na-2H]-

673.53887

254.8

[M]+

652.56365

271.1

[M]-

652.56475

271.1

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

Tg(i-12:0/i-12:0/i-13:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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