CID 94741

16-hentriacontanone

Structural Information

Molecular Formula
C31H62O
SMILES
CCCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCCCC
InChI
InChI=1S/C31H62O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31(32)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-30H2,1-2H3
InChIKey
UNRFDARCMOHDBJ-UHFFFAOYSA-N
Compound name
hentriacontan-16-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

14
References

952
Patents

450.48007 Da
Monoisotopic Mass

14.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.48735 232.9
[M+Na]+ 473.46929 229.8
[M-H]- 449.47279 228.3
[M+NH4]+ 468.51389 232.0
[M+K]+ 489.44323 223.2
[M+H-H2O]+ 433.47733 223.8
[M+HCOO]- 495.47827 243.0
[M+CH3COO]- 509.49392 243.5
[M+Na-2H]- 471.45474 225.4
[M]+ 450.47952 243.7
[M]- 450.48062 243.7
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