CID 57508563

2-octyldodecyl 2-octyldodecanoate

Structural Information

Molecular Formula
C40H80O2
SMILES
CCCCCCCCCCC(CCCCCCCC)COC(=O)C(CCCCCCCC)CCCCCCCCCC
InChI
InChI=1S/C40H80O2/c1-5-9-13-17-21-23-26-30-34-38(33-29-25-19-15-11-7-3)37-42-40(41)39(35-31-27-20-16-12-8-4)36-32-28-24-22-18-14-10-6-2/h38-39H,5-37H2,1-4H3
InChIKey
HNSXMNSVAUYPGX-UHFFFAOYSA-N
Compound name
2-octyldodecyl 2-octyldodecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

592.61584 Da
Monoisotopic Mass

19.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.62312 266.6
[M+Na]+ 615.60506 272.3
[M-H]- 591.60856 248.5
[M+NH4]+ 610.64966 268.1
[M+K]+ 631.57900 276.2
[M+H-H2O]+ 575.61310 266.8
[M+HCOO]- 637.61404 267.5
[M+CH3COO]- 651.62969 271.0
[M+Na-2H]- 613.59051 249.8
[M]+ 592.61529 267.2
[M]- 592.61639 267.2
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

No patent data available for this compound.