PubChemLite - Glyceryl triacetyl ricinoleate (C63H110O12)

Structural Information

Molecular Formula

SMILES

CCCCCC[C@@H](OC(=O)C)C/C=C\CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C\C[C@H](OC(=O)C)CCCCCC)COC(=O)CCCCCCC/C=C\C[C@H](OC(=O)C)CCCCCC

InChI

InChI=1S/C63H110O12/c1-7-10-13-34-43-57(72-54(4)64)46-37-28-22-16-19-25-31-40-49-61(67)70-52-60(75-63(69)51-42-33-27-21-18-24-30-39-48-59(74-56(6)66)45-36-15-12-9-3)53-71-62(68)50-41-32-26-20-17-23-29-38-47-58(73-55(5)65)44-35-14-11-8-2/h28-30,37-39,57-60H,7-27,31-36,40-53H2,1-6H3/b37-28-,38-29-,39-30-/t57-,58-,59-/m1/s1

InChIKey

RIXCYAQOGLLEIU-UINBUCCLSA-N

Compound name

2,3-bis[[(Z,12R)-12-acetyloxyoctadec-9-enoyl]oxy]propyl (Z,12R)-12-acetyloxyoctadec-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]+	1059.8070	351.8
[M+Na]+	1081.7889	357.1
[M-H]-	1057.7924	348.7
[M+NH4]+	1076.8335	374.5
[M+K]+	1097.7629	369.0
[M+H-H2O]+	1041.7970	356.0
[M+HCOO]-	1103.7979	333.8
[M+CH3COO]-	1117.8136	336.2
[M+Na-2H]-	1079.7744	331.1
[M]+	1058.7992	361.3
[M]-	1058.8002	361.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1059.8070

351.8

[M+Na]+

1081.7889

357.1

[M-H]-

1057.7924

348.7

[M+NH4]+

1076.8335

374.5

[M+K]+

1097.7629

369.0

[M+H-H2O]+

1041.7970

356.0

[M+HCOO]-

1103.7979

333.8

[M+CH3COO]-

1117.8136

336.2

[M+Na-2H]-

1079.7744

331.1

[M]+

1058.7992

361.3

[M]-

1058.8002

361.3

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

Glyceryl triacetyl ricinoleate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe