CID 3022330

2-tetradecyloctadecyl octanoate

Structural Information

Molecular Formula
C40H80O2
SMILES
CCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)COC(=O)CCCCCCC
InChI
InChI=1S/C40H80O2/c1-4-7-10-13-15-17-19-21-22-24-26-28-31-33-36-39(38-42-40(41)37-34-29-12-9-6-3)35-32-30-27-25-23-20-18-16-14-11-8-5-2/h39H,4-38H2,1-3H3
InChIKey
AYXOLCSDTLRHLJ-UHFFFAOYSA-N
Compound name
2-tetradecyloctadecyl octanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

592.61584 Da
Monoisotopic Mass

19.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.623116 267.4
[M+Na]+ 615.605058 272.6
[M-H]- 591.608564 247.7
[M+NH4]+ 610.649663 267.3
[M+K]+ 631.578998 276.0
[M+H-H2O]+ 575.613100 267.0
[M+HCOO]- 637.614041 270.7
[M+CH3COO]- 651.629691 270.4
[M+Na-2H]- 613.590506 249.9
[M]+ 592.61529142 267.9
[M]- 592.61638858 267.9
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.