CID 526127

9,13-dimethylheptacosane

Structural Information

Molecular Formula
C29H60
SMILES
CCCCCCCCCCCCCCC(C)CCCC(C)CCCCCCCC
InChI
InChI=1S/C29H60/c1-5-7-9-11-13-14-15-16-17-18-20-22-25-29(4)27-23-26-28(3)24-21-19-12-10-8-6-2/h28-29H,5-27H2,1-4H3
InChIKey
MTSZDHFVGBEJLQ-UHFFFAOYSA-N
Compound name
9,13-dimethylheptacosane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

408.4695 Da
Monoisotopic Mass

15.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.47678 224.1
[M+Na]+ 431.45872 221.3
[M-H]- 407.46222 220.0
[M+NH4]+ 426.50332 235.1
[M+K]+ 447.43266 215.9
[M+H-H2O]+ 391.46676 215.6
[M+HCOO]- 453.46770 238.1
[M+CH3COO]- 467.48335 237.5
[M+Na-2H]- 429.44417 216.2
[M]+ 408.46895 232.7
[M]- 408.47005 232.7
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.