CID 89798

Decyl hexyl adipate

Structural Information

Molecular Formula
C22H42O4
SMILES
CCCCCCCCCCOC(=O)CCCCC(=O)OCCCCCC
InChI
InChI=1S/C22H42O4/c1-3-5-7-9-10-11-12-16-20-26-22(24)18-14-13-17-21(23)25-19-15-8-6-4-2/h3-20H2,1-2H3
InChIKey
QKZWHBZWJOJJHF-UHFFFAOYSA-N
Compound name
6-O-decyl 1-O-hexyl hexanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

91
Patents

370.30832 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.315596 201.8
[M+Na]+ 393.297538 202.5
[M-H]- 369.301044 199.2
[M+NH4]+ 388.342143 207.2
[M+K]+ 409.271478 199.8
[M+H-H2O]+ 353.305580 194.1
[M+HCOO]- 415.306521 216.2
[M+CH3COO]- 429.322171 221.3
[M+Na-2H]- 391.282986 198.0
[M]+ 370.30777142 212.1
[M]- 370.30886858 212.1
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