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

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C57H110O6/c1-51(2)43-37-31-25-19-13-10-8-7-9-11-15-24-30-36-42-48-57(60)63-54(50-62-56(59)47-41-35-29-23-18-17-21-27-33-39-45-53(5)6)49-61-55(58)46-40-34-28-22-16-12-14-20-26-32-38-44-52(3)4/h51-54H,7-50H2,1-6H3/t54-/m1/s1

InChIKey

KMMJIXYCAOJATE-AXAMJWTMSA-N

Compound name

[(2R)-1-(15-methylhexadecanoyloxy)-3-(14-methylpentadecanoyloxy)propan-2-yl] 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]+	891.83754	322.5
[M+Na]+	913.81948	326.8
[M-H]-	889.82298	308.7
[M+NH4]+	908.86408	334.2
[M+K]+	929.79342	338.4
[M+H-H2O]+	873.82752	324.4
[M+HCOO]-	935.82846	309.5
[M+CH3COO]-	949.84411	320.2
[M+Na-2H]-	911.80493	301.6
[M]+	890.82971	325.6
[M]-	890.83081	325.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

891.83754

322.5

[M+Na]+

913.81948

326.8

[M-H]-

889.82298

308.7

[M+NH4]+

908.86408

334.2

[M+K]+

929.79342

338.4

[M+H-H2O]+

873.82752

324.4

[M+HCOO]-

935.82846

309.5

[M+CH3COO]-

949.84411

320.2

[M+Na-2H]-

911.80493

301.6

[M]+

890.82971

325.6

[M]-

890.83081

325.6

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/i-21:0/i-17:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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