PubChemLite - Tg(i-16:0/21:0/i-17:0) (C57H110O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCC(C)C

InChI

InChI=1S/C57H110O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-21-29-34-39-44-49-57(60)63-54(51-62-56(59)48-43-38-33-28-24-23-26-31-36-41-46-53(4)5)50-61-55(58)47-42-37-32-27-22-19-20-25-30-35-40-45-52(2)3/h52-54H,6-51H2,1-5H3/t54-/m1/s1

InChIKey

OCNDAHHCZUBWHO-AXAMJWTMSA-N

Compound name

[(2R)-1-(15-methylhexadecanoyloxy)-3-(14-methylpentadecanoyloxy)propan-2-yl] henicosanoate

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]+	891.83754	323.5
[M+Na]+	913.81948	327.3
[M-H]-	889.82298	308.1
[M+NH4]+	908.86408	333.6
[M+K]+	929.79342	338.4
[M+H-H2O]+	873.82752	324.9
[M+HCOO]-	935.82846	312.9
[M+CH3COO]-	949.84411	319.7
[M+Na-2H]-	911.80493	301.9
[M]+	890.82971	326.3
[M]-	890.83081	326.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

891.83754

323.5

[M+Na]+

913.81948

327.3

[M-H]-

889.82298

308.1

[M+NH4]+

908.86408

333.6

[M+K]+

929.79342

338.4

[M+H-H2O]+

873.82752

324.9

[M+HCOO]-

935.82846

312.9

[M+CH3COO]-

949.84411

319.7

[M+Na-2H]-

911.80493

301.9

[M]+

890.82971

326.3

[M]-

890.83081

326.3

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

Tg(i-16:0/21:0/i-17:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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