CID 6454494

Diisodecyl dodecanedioate

Structural Information

Molecular Formula
C32H62O4
SMILES
CC(C)CCCCCCCOC(=O)CCCCCCCCCCC(=O)OCCCCCCCC(C)C
InChI
InChI=1S/C32H62O4/c1-29(2)23-17-11-9-15-21-27-35-31(33)25-19-13-7-5-6-8-14-20-26-32(34)36-28-22-16-10-12-18-24-30(3)4/h29-30H,5-28H2,1-4H3
InChIKey
PJCONQOGIAEZNN-UHFFFAOYSA-N
Compound name
bis(8-methylnonyl) dodecanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

510.4648 Da
Monoisotopic Mass

12.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.472076 240.4
[M+Na]+ 533.454018 247.7
[M-H]- 509.457524 229.0
[M+NH4]+ 528.498623 245.6
[M+K]+ 549.427958 248.2
[M+H-H2O]+ 493.462060 242.6
[M+HCOO]- 555.463001 243.1
[M+CH3COO]- 569.478651 251.4
[M+Na-2H]- 531.439466 227.5
[M]+ 510.46425142 241.5
[M]- 510.46534858 241.5
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