Tri-10(z)-nonadecenoin (C57H104O6)

Structural Information

Molecular Formula

SMILES

CCCCCC/C=C\CCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCCCC/C=C\CCCCCC

InChI

InChI=1S/C57H104O6/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/h19-24,54H,4-18,25-53H2,1-3H3/b22-19-,23-20-,24-21-

InChIKey

JSSROPRCXOAGCW-BUTYCLJRSA-N

Compound name

2,3-bis[[(Z)-octadec-11-enoyl]oxy]propyl (Z)-octadec-11-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]+	885.790536	318.7
[M+Na]+	907.772478	323.2
[M-H]-	883.775984	302.6
[M+NH4]+	902.817083	326.4
[M+K]+	923.746418	331.9
[M+H-H2O]+	867.780520	318.9
[M+HCOO]-	929.781461	315.4
[M+CH3COO]-	943.797111	315.9
[M+Na-2H]-	905.757926	297.1
[M]+	884.78271142	320.2
[M]-	884.78380858	320.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

885.790536

318.7

[M+Na]+

907.772478

323.2

[M-H]-

883.775984

302.6

[M+NH4]+

902.817083

326.4

[M+K]+

923.746418

331.9

[M+H-H2O]+

867.780520

318.9

[M+HCOO]-

929.781461

315.4

[M+CH3COO]-

943.797111

315.9

[M+Na-2H]-

905.757926

297.1

[M]+

884.78271142

320.2

[M]-

884.78380858

320.2

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

Tri-10(z)-nonadecenoin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe