CID 54125969

14,16-nonacosanedione

Structural Information

Molecular Formula
C29H56O2
SMILES
CCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCCCC
InChI
InChI=1S/C29H56O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-28(30)27-29(31)26-24-22-20-18-16-14-12-10-8-6-4-2/h3-27H2,1-2H3
InChIKey
NQZGLLKWZNPQIZ-UHFFFAOYSA-N
Compound name
nonacosane-14,16-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

436.42804 Da
Monoisotopic Mass

12.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.43532 226.6
[M+Na]+ 459.41726 224.4
[M-H]- 435.42076 210.4
[M+NH4]+ 454.46186 225.8
[M+K]+ 475.39120 218.7
[M+H-H2O]+ 419.42530 217.9
[M+HCOO]- 481.42624 233.4
[M+CH3COO]- 495.44189 239.3
[M+Na-2H]- 457.40271 219.0
[M]+ 436.42749 226.8
[M]- 436.42859 226.8
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