CID 94369

Diisotridecyl adipate

Structural Information

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

2D Structure

compound 2d structure
3
Annotation Hits

0
References

625
Patents

510.4648 Da
Monoisotopic Mass

12.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.47208 240.4
[M+Na]+ 533.45402 247.7
[M-H]- 509.45752 229.0
[M+NH4]+ 528.49862 245.6
[M+K]+ 549.42796 248.2
[M+H-H2O]+ 493.46206 242.6
[M+HCOO]- 555.46300 243.1
[M+CH3COO]- 569.47865 251.4
[M+Na-2H]- 531.43947 227.5
[M]+ 510.46425 241.5
[M]- 510.46535 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

literature stripe

Patent stripe

patents stripe