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 297.3
[M+Na]+ 771.72005 301.8
[M-H]- 747.72355 279.6
[M+NH4]+ 766.76465 302.3
[M+K]+ 787.69399 309.2
[M+H-H2O]+ 731.72809 297.7
[M+HCOO]- 793.72903 293.6
[M+CH3COO]- 807.74468 297.3
[M+Na-2H]- 769.70550 277.4
[M]+ 748.73028 298.2
[M]- 748.73138 298.2
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

patents stripe