CID 33586

Dicetyl adipate

Structural Information

Molecular Formula
C38H74O4
SMILES
CCCCCCCCCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCCCCCCCCCC
InChI
InChI=1S/C38H74O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-35-41-37(39)33-29-30-34-38(40)42-36-32-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3
InChIKey
RQIKFACUZHNEDV-UHFFFAOYSA-N
Compound name
dihexadecyl hexanedioate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1829
Patents

594.5587 Da
Monoisotopic Mass

16.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.56598 262.5
[M+Na]+ 617.54792 267.7
[M-H]- 593.55142 245.7
[M+NH4]+ 612.59252 264.3
[M+K]+ 633.52186 269.6
[M+H-H2O]+ 577.55596 262.8
[M+HCOO]- 639.55690 267.5
[M+CH3COO]- 653.57255 266.7
[M+Na-2H]- 615.53337 245.7
[M]+ 594.55815 263.1
[M]- 594.55925 263.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe