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

6
Patents

422.44876 Da
Monoisotopic Mass

13.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.45604 226.2
[M+Na]+ 445.43798 223.6
[M-H]- 421.44148 222.3
[M+NH4]+ 440.48258 226.6
[M+K]+ 461.41192 218.5
[M+H-H2O]+ 405.44602 217.8
[M+HCOO]- 467.44696 230.6
[M+CH3COO]- 481.46261 239.1
[M+Na-2H]- 443.42343 217.2
[M]+ 422.44821 235.0
[M]- 422.44931 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.