CID 117850

Bis(dodecyl) nonanedioate

Structural Information

Molecular Formula
C33H64O4
SMILES
CCCCCCCCCCCCOC(=O)CCCCCCCC(=O)OCCCCCCCCCCCC
InChI
InChI=1S/C33H64O4/c1-3-5-7-9-11-13-15-17-22-26-30-36-32(34)28-24-20-19-21-25-29-33(35)37-31-27-23-18-16-14-12-10-8-6-4-2/h3-31H2,1-2H3
InChIKey
JTJNOHFRNUDPDF-UHFFFAOYSA-N
Compound name
didodecyl nonanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

282
Patents

524.48047 Da
Monoisotopic Mass

13.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.48775 245.1
[M+Na]+ 547.46969 251.1
[M-H]- 523.47319 230.2
[M+NH4]+ 542.51429 247.0
[M+K]+ 563.44363 251.0
[M+H-H2O]+ 507.47773 246.0
[M+HCOO]- 569.47867 252.0
[M+CH3COO]- 583.49432 252.8
[M+Na-2H]- 545.45514 230.5
[M]+ 524.47992 245.9
[M]- 524.48102 245.9
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