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

48
Patents

398.3396 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.34688 210.7
[M+Na]+ 421.32882 210.6
[M-H]- 397.33232 207.7
[M+NH4]+ 416.37342 214.7
[M+K]+ 437.30276 207.4
[M+H-H2O]+ 381.33686 202.6
[M+HCOO]- 443.33780 222.9
[M+CH3COO]- 457.35345 227.1
[M+Na-2H]- 419.31427 205.8
[M]+ 398.33905 221.8
[M]- 398.34015 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