CID 85690

3-methylheptacosane

Structural Information

Molecular Formula
C28H58
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCC(C)CC
InChI
InChI=1S/C28H58/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(3)5-2/h28H,4-27H2,1-3H3
InChIKey
NTRHFQVDDLHZMZ-UHFFFAOYSA-N
Compound name
3-methylheptacosane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

26
Patents

394.45386 Da
Monoisotopic Mass

15.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.46114 218.7
[M+Na]+ 417.44308 216.5
[M-H]- 393.44658 214.7
[M+NH4]+ 412.48768 230.3
[M+K]+ 433.41702 210.9
[M+H-H2O]+ 377.45112 210.3
[M+HCOO]- 439.45206 234.1
[M+CH3COO]- 453.46771 233.9
[M+Na-2H]- 415.42853 212.6
[M]+ 394.45331 227.6
[M]- 394.45441 227.6
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