CID 3046170

1,4-butanediol dibehenate

Structural Information

Molecular Formula
C48H94O4
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCC
InChI
InChI=1S/C48H94O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-43-47(49)51-45-41-42-46-52-48(50)44-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-46H2,1-2H3
InChIKey
ZHFKPQUAKSMCKS-UHFFFAOYSA-N
Compound name
4-docosanoyloxybutyl docosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

50
Patents

734.7152 Da
Monoisotopic Mass

21.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 735.72248 295.7
[M+Na]+ 757.70442 299.1
[M-H]- 733.70792 275.1
[M+NH4]+ 752.74902 297.3
[M+K]+ 773.67836 305.1
[M+H-H2O]+ 717.71246 294.9
[M+HCOO]- 779.71340 297.0
[M+CH3COO]- 793.72905 293.6
[M+Na-2H]- 755.68987 274.7
[M]+ 734.71465 296.1
[M]- 734.71575 296.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe