CID 6430428

4,8,16-trimethylhexatriacontane

Structural Information

Molecular Formula
C39H80
SMILES
CCCCCCCCCCCCCCCCCCCCC(C)CCCCCCCC(C)CCCC(C)CCC
InChI
InChI=1S/C39H80/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-27-32-38(4)33-28-25-23-26-29-34-39(5)36-30-35-37(3)31-7-2/h37-39H,6-36H2,1-5H3
InChIKey
GTXOPNHRSUDVBS-UHFFFAOYSA-N
Compound name
4,8,16-trimethylhexatriacontane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

548.626 Da
Monoisotopic Mass

20.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.63328 262.0
[M+Na]+ 571.61522 268.4
[M-H]- 547.61872 242.2
[M+NH4]+ 566.65982 261.7
[M+K]+ 587.58916 272.4
[M+H-H2O]+ 531.62326 261.9
[M+HCOO]- 593.62420 262.3
[M+CH3COO]- 607.63985 266.5
[M+Na-2H]- 569.60067 245.8
[M]+ 548.62545 263.1
[M]- 548.62655 263.1
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.