CID 441489

Hentriacontane-14,16-dione

Structural Information

Molecular Formula
C31H60O2
SMILES
CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCCCC
InChI
InChI=1S/C31H60O2/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-31(33)29-30(32)27-25-23-21-19-17-14-12-10-8-6-4-2/h3-29H2,1-2H3
InChIKey
LZBJUTTUMRSJBP-UHFFFAOYSA-N
Compound name
hentriacontane-14,16-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

50
Patents

464.45932 Da
Monoisotopic Mass

13.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.46660 235.2
[M+Na]+ 487.44854 239.8
[M-H]- 463.45204 216.8
[M+NH4]+ 482.49314 232.9
[M+K]+ 503.42248 226.0
[M+H-H2O]+ 447.45658 226.1
[M+HCOO]- 509.45752 239.9
[M+CH3COO]- 523.47317 245.1
[M+Na-2H]- 485.43399 226.5
[M]+ 464.45877 233.8
[M]- 464.45987 233.8
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