CID 243701

Tritriacontan-16-one

Structural Information

Molecular Formula
C33H66O
SMILES
CCCCCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCCCC
InChI
InChI=1S/C33H66O/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-33(34)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h3-32H2,1-2H3
InChIKey
HHFBKIZDFWDJGH-UHFFFAOYSA-N
Compound name
tritriacontan-16-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

478.51135 Da
Monoisotopic Mass

15.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.51863 241.3
[M+Na]+ 501.50057 247.8
[M-H]- 477.50407 222.0
[M+NH4]+ 496.54517 239.1
[M+K]+ 517.47451 230.3
[M+H-H2O]+ 461.50861 231.8
[M+HCOO]- 523.50955 249.4
[M+CH3COO]- 537.52520 249.2
[M+Na-2H]- 499.48602 232.7
[M]+ 478.51080 242.7
[M]- 478.51190 242.7
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