CID 22833335

Neopentyl glycol dioleate

Structural Information

Molecular Formula
C41H76O4
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)(C)C
InChI
InChI=1S/C41H76O4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(42)44-37-41(3,4)38-45-40(43)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22H,5-18,23-38H2,1-4H3/b21-19-,22-20-
InChIKey
AMZKGJLFYCZDMJ-WRBBJXAJSA-N
Compound name
[2,2-dimethyl-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

688
Patents

632.57434 Da
Monoisotopic Mass

16.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 633.58162 263.7
[M+Na]+ 655.56356 269.4
[M-H]- 631.56706 250.0
[M+NH4]+ 650.60816 267.6
[M+K]+ 671.53750 273.0
[M+H-H2O]+ 615.57160 262.1
[M+HCOO]- 677.57254 270.3
[M+CH3COO]- 691.58819 273.0
[M+Na-2H]- 653.54901 247.3
[M]+ 632.57379 265.4
[M]- 632.57489 265.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe