PubChemLite - 99483-10-0 (C45H80O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C45H80O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-43(46)49-40-42(51-45(48)39-36-33-30-27-24-21-18-15-12-9-6-3)41-50-44(47)38-35-32-29-26-23-20-17-14-11-8-5-2/h13-18,42H,4-12,19-41H2,1-3H3/b16-13-,17-14-,18-15-

InChIKey

JNMDCUOOYCRSIP-WLFVLELZSA-N

Compound name

2,3-bis[[(Z)-tetradec-9-enoyl]oxy]propyl (Z)-tetradec-9-enoate

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]+	717.60278	281.7
[M+Na]+	739.58472	288.2
[M-H]-	715.58822	270.1
[M+NH4]+	734.62932	289.5
[M+K]+	755.55866	291.9
[M+H-H2O]+	699.59276	283.1
[M+HCOO]-	761.59370	282.8
[M+CH3COO]-	775.60935	285.2
[M+Na-2H]-	737.57017	264.6
[M]+	716.59495	282.3
[M]-	716.59605	282.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

717.60278

281.7

[M+Na]+

739.58472

288.2

[M-H]-

715.58822

270.1

[M+NH4]+

734.62932

289.5

[M+K]+

755.55866

291.9

[M+H-H2O]+

699.59276

283.1

[M+HCOO]-

761.59370

282.8

[M+CH3COO]-

775.60935

285.2

[M+Na-2H]-

737.57017

264.6

[M]+

716.59495

282.3

[M]-

716.59605

282.3

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

99483-10-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe