PubChemLite - 2846-04-0 (C57H108O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC

InChI

InChI=1S/C57H108O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h27,30,54H,4-26,28-29,31-53H2,1-3H3/b30-27-

InChIKey

RBLADLVPSYELCA-IKPAITLHSA-N

Compound name

[3-octadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] octadecanoate

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]+	889.82188	328.0
[M+Na]+	911.80382	326.9
[M+NH4]+	906.84842	330.1
[M+K]+	927.77776	331.0
[M-H]-	887.80732	309.3
[M+Na-2H]-	909.78927	321.2
[M]+	888.81405	323.9
[M]-	888.81515	323.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

889.82188

328.0

[M+Na]+

911.80382

326.9

[M+NH4]+

906.84842

330.1

[M+K]+

927.77776

331.0

[M-H]-

887.80732

309.3

[M+Na-2H]-

909.78927

321.2

[M]+

888.81405

323.9

[M]-

888.81515

323.9

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

2846-04-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe