CID 11122707

3s,11s-dimethylheptacosan-2-one

Structural Information

Molecular Formula
C29H58O
SMILES
CCCCCCCCCCCCCCCC[C@H](C)CCCCCCC[C@H](C)C(=O)C
InChI
InChI=1S/C29H58O/c1-5-6-7-8-9-10-11-12-13-14-15-16-18-21-24-27(2)25-22-19-17-20-23-26-28(3)29(4)30/h27-28H,5-26H2,1-4H3/t27-,28-/m0/s1
InChIKey
USIUQTWXNFDIOS-NSOVKSMOSA-N
Compound name
(3S,11S)-3,11-dimethylheptacosan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

422.44876 Da
Monoisotopic Mass

13.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.456036 226.2
[M+Na]+ 445.437978 223.6
[M-H]- 421.441484 222.3
[M+NH4]+ 440.482583 226.6
[M+K]+ 461.411918 218.5
[M+H-H2O]+ 405.446020 217.8
[M+HCOO]- 467.446961 230.6
[M+CH3COO]- 481.462611 239.1
[M+Na-2H]- 443.423426 217.2
[M]+ 422.44821142 235.0
[M]- 422.44930858 235.0
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.