CID 129847814

5-hexatriacontanone

Structural Information

Molecular Formula
C36H72O
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)CCCC
InChI
InChI=1S/C36H72O/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-35-36(37)34-6-4-2/h3-35H2,1-2H3
InChIKey
ACHLEYSDMHROKR-UHFFFAOYSA-N
Compound name
hexatriacontan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

520.5583 Da
Monoisotopic Mass

17.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.56558 252.0
[M+Na]+ 543.54752 257.8
[M-H]- 519.55102 231.4
[M+NH4]+ 538.59212 249.5
[M+K]+ 559.52146 259.2
[M+H-H2O]+ 503.55556 251.3
[M+HCOO]- 565.55650 258.8
[M+CH3COO]- 579.57215 257.7
[M+Na-2H]- 541.53297 235.9
[M]+ 520.55775 252.9
[M]- 520.55885 252.9
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

No patent data available for this compound.