CID 85653

Ditridecyl adipate

Structural Information

Molecular Formula
C32H62O4
SMILES
CCCCCCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCCCCCCC
InChI
InChI=1S/C32H62O4/c1-3-5-7-9-11-13-15-17-19-21-25-29-35-31(33)27-23-24-28-32(34)36-30-26-22-20-18-16-14-12-10-8-6-4-2/h3-30H2,1-2H3
InChIKey
LZJUZSYHFSVIGJ-UHFFFAOYSA-N
Compound name
ditridecyl hexanedioate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

5035
Patents

510.4648 Da
Monoisotopic Mass

12.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.47208 241.5
[M+Na]+ 533.45402 247.8
[M-H]- 509.45752 227.0
[M+NH4]+ 528.49862 243.5
[M+K]+ 549.42796 247.2
[M+H-H2O]+ 493.46206 242.6
[M+HCOO]- 555.46300 248.9
[M+CH3COO]- 569.47865 250.0
[M+Na-2H]- 531.43947 227.4
[M]+ 510.46425 242.5
[M]- 510.46535 242.5
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