CID 9930772

1,4-butanediol bisdecanoate

Structural Information

Molecular Formula
C24H46O4
SMILES
CCCCCCCCCC(=O)OCCCCOC(=O)CCCCCCCCC
InChI
InChI=1S/C24H46O4/c1-3-5-7-9-11-13-15-19-23(25)27-21-17-18-22-28-24(26)20-16-14-12-10-8-6-4-2/h3-22H2,1-2H3
InChIKey
ZKNUFLJUTYTPJS-UHFFFAOYSA-N
Compound name
4-decanoyloxybutyl decanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

70
Patents

398.3396 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.346876 210.7
[M+Na]+ 421.328818 210.6
[M-H]- 397.332324 207.7
[M+NH4]+ 416.373423 214.7
[M+K]+ 437.302758 207.4
[M+H-H2O]+ 381.336860 202.6
[M+HCOO]- 443.337801 222.9
[M+CH3COO]- 457.353451 227.1
[M+Na-2H]- 419.314266 205.8
[M]+ 398.33905142 221.8
[M]- 398.34014858 221.8
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