PubChemLite - Oxydiethylene diricinoleate (C40H74O7)

Structural Information

Molecular Formula

SMILES

CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)OCCOCCOC(=O)CCCCCCC/C=C\C[C@H](O)CCCCCC

InChI

InChI=1S/C40H74O7/c1-3-5-7-21-27-37(41)29-23-17-13-9-11-15-19-25-31-39(43)46-35-33-45-34-36-47-40(44)32-26-20-16-12-10-14-18-24-30-38(42)28-22-8-6-4-2/h17-18,23-24,37-38,41-42H,3-16,19-22,25-36H2,1-2H3/b23-17-,24-18-/t37-,38-/m1/s1

InChIKey

NJQUPDZEJKATJY-HWDNKUKLSA-N

Compound name

2-[2-[(Z,12R)-12-hydroxyoctadec-9-enoyl]oxyethoxy]ethyl (Z,12R)-12-hydroxyoctadec-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]+	667.55074	269.6
[M+Na]+	689.53268	273.0
[M-H]-	665.53618	257.9
[M+NH4]+	684.57728	272.9
[M+K]+	705.50662	275.7
[M+H-H2O]+	649.54072	269.1
[M+HCOO]-	711.54166	267.4
[M+CH3COO]-	725.55731	271.3
[M+Na-2H]-	687.51813	251.6
[M]+	666.54291	268.0
[M]-	666.54401	268.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

667.55074

269.6

[M+Na]+

689.53268

273.0

[M-H]-

665.53618

257.9

[M+NH4]+

684.57728

272.9

[M+K]+

705.50662

275.7

[M+H-H2O]+

649.54072

269.1

[M+HCOO]-

711.54166

267.4

[M+CH3COO]-

725.55731

271.3

[M+Na-2H]-

687.51813

251.6

[M]+

666.54291

268.0

[M]-

666.54401

268.0

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

Oxydiethylene diricinoleate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe