CID 56936230

11-methylheptacosan-2-one

Structural Information

Molecular Formula
C28H56O
SMILES
CCCCCCCCCCCCCCCCC(C)CCCCCCCCC(=O)C
InChI
InChI=1S/C28H56O/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-21-24-27(2)25-22-19-16-17-20-23-26-28(3)29/h27H,4-26H2,1-3H3
InChIKey
MUKIPZDVTNEZJW-UHFFFAOYSA-N
Compound name
11-methylheptacosan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

408.4331 Da
Monoisotopic Mass

13.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.44038 221.1
[M+Na]+ 431.42232 219.1
[M-H]- 407.42582 217.3
[M+NH4]+ 426.46692 222.2
[M+K]+ 447.39626 213.8
[M+H-H2O]+ 391.43036 212.8
[M+HCOO]- 453.43130 230.4
[M+CH3COO]- 467.44695 235.5
[M+Na-2H]- 429.40777 213.9
[M]+ 408.43255 230.2
[M]- 408.43365 230.2
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.