PubChemLite - Triheptylundecanoin (C57H110O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCC(CCCCCCC)C(=O)OCC(COC(=O)C(CCCCCCC)CCCCCCCCC)OC(=O)C(CCCCCCC)CCCCCCCCC

InChI

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

InChIKey

QPFYLWLAVIDSQI-UHFFFAOYSA-N

Compound name

2,3-bis(2-heptylundecanoyloxy)propyl 2-heptylundecanoate

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.

Triheptylundecanoin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe