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

85
Patents

370.30832 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.31560 201.8
[M+Na]+ 393.29754 202.5
[M-H]- 369.30104 199.2
[M+NH4]+ 388.34214 207.2
[M+K]+ 409.27148 199.8
[M+H-H2O]+ 353.30558 194.1
[M+HCOO]- 415.30652 216.2
[M+CH3COO]- 429.32217 221.3
[M+Na-2H]- 391.28299 198.0
[M]+ 370.30777 212.1
[M]- 370.30887 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