PubChemLite - Tg(i-12:0/i-22:0/i-14:0) (C51H98O6)

Structural Information

Molecular Formula

SMILES

CC(C)CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC(C)C)COC(=O)CCCCCCCCC(C)C

InChI

InChI=1S/C51H98O6/c1-45(2)37-31-25-19-15-13-11-9-7-8-10-12-14-16-22-30-36-42-51(54)57-48(44-56-50(53)41-35-29-24-23-27-33-39-47(5)6)43-55-49(52)40-34-28-21-18-17-20-26-32-38-46(3)4/h45-48H,7-44H2,1-6H3/t48-/m1/s1

InChIKey

MGWURPZDHKCUJU-QSCHNALKSA-N

Compound name

[(2R)-1-(12-methyltridecanoyloxy)-3-(10-methylundecanoyloxy)propan-2-yl] 20-methylhenicosanoate

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]+	807.74358	304.5
[M+Na]+	829.72552	309.7
[M-H]-	805.72902	292.8
[M+NH4]+	824.77012	316.2
[M+K]+	845.69946	318.9
[M+H-H2O]+	789.73356	306.9
[M+HCOO]-	851.73450	293.7
[M+CH3COO]-	865.75015	305.6
[M+Na-2H]-	827.71097	285.7
[M]+	806.73575	306.9
[M]-	806.73685	306.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

807.74358

304.5

[M+Na]+

829.72552

309.7

[M-H]-

805.72902

292.8

[M+NH4]+

824.77012

316.2

[M+K]+

845.69946

318.9

[M+H-H2O]+

789.73356

306.9

[M+HCOO]-

851.73450

293.7

[M+CH3COO]-

865.75015

305.6

[M+Na-2H]-

827.71097

285.7

[M]+

806.73575

306.9

[M]-

806.73685

306.9

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-22:0/i-14:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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