CID 92035452

Nonanedioic acid, 1,9-bis(2-octyldodecyl) ester

Structural Information

Molecular Formula
C49H96O4
SMILES
CCCCCCCCCCC(CCCCCCCC)COC(=O)CCCCCCCC(=O)OCC(CCCCCCCC)CCCCCCCCCC
InChI
InChI=1S/C49H96O4/c1-5-9-13-17-21-23-28-34-40-46(38-32-26-19-15-11-7-3)44-52-48(50)42-36-30-25-31-37-43-49(51)53-45-47(39-33-27-20-16-12-8-4)41-35-29-24-22-18-14-10-6-2/h46-47H,5-45H2,1-4H3
InChIKey
NSYFALGTRQFICU-UHFFFAOYSA-N
Compound name
bis(2-octyldodecyl) nonanedioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

748.73083 Da
Monoisotopic Mass

21.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 749.73811 301.4
[M+Na]+ 771.72005 300.7
[M+NH4]+ 766.76465 302.7
[M+K]+ 787.69399 302.8
[M-H]- 747.72355 282.8
[M+Na-2H]- 769.70550 296.2
[M]+ 748.73028 296.8
[M]- 748.73138 296.8
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