CID 3022389

2-tetradecyloctadecyl 2-ethylhexanoate

Structural Information

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

2D Structure

compound 2d structure
1
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]+ 593.623116 266.6
[M+Na]+ 615.605058 272.3
[M-H]- 591.608564 248.5
[M+NH4]+ 610.649663 268.1
[M+K]+ 631.578998 276.2
[M+H-H2O]+ 575.613100 266.8
[M+HCOO]- 637.614041 267.5
[M+CH3COO]- 651.629691 271.0
[M+Na-2H]- 613.590506 249.8
[M]+ 592.61529142 267.2
[M]- 592.61638858 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.