53896-07-4 (C54H104O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCC(C)C(=O)OCC(CC)(COC(=O)C(C)CCCCCCCCCCCCC)COC(=O)C(C)CCCCCCCCCCCCC

InChI

InChI=1S/C54H104O6/c1-8-12-15-18-21-24-27-30-33-36-39-42-48(5)51(55)58-45-54(11-4,46-59-52(56)49(6)43-40-37-34-31-28-25-22-19-16-13-9-2)47-60-53(57)50(7)44-41-38-35-32-29-26-23-20-17-14-10-3/h48-50H,8-47H2,1-7H3

InChIKey

HGLWYROWDXYWKC-UHFFFAOYSA-N

Compound name

2,2-bis(2-methylpentadecanoyloxymethyl)butyl 2-methylpentadecanoate

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]+	849.790536	309.4
[M+Na]+	871.772478	313.4
[M-H]-	847.775984	297.7
[M+NH4]+	866.817083	321.0
[M+K]+	887.746418	324.7
[M+H-H2O]+	831.780520	309.3
[M+HCOO]-	893.781461	300.8
[M+CH3COO]-	907.797111	313.0
[M+Na-2H]-	869.757926	289.5
[M]+	848.78271142	313.7
[M]-	848.78380858	313.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

849.790536

309.4

[M+Na]+

871.772478

313.4

[M-H]-

847.775984

297.7

[M+NH4]+

866.817083

321.0

[M+K]+

887.746418

324.7

[M+H-H2O]+

831.780520

309.3

[M+HCOO]-

893.781461

300.8

[M+CH3COO]-

907.797111

313.0

[M+Na-2H]-

869.757926

289.5

[M]+

848.78271142

313.7

[M]-

848.78380858

313.7

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

53896-07-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe