CID 6430404

13,23-dimethylheptatriacontane

Structural Information

Molecular Formula
C39H80
SMILES
CCCCCCCCCCCCCCC(C)CCCCCCCCCC(C)CCCCCCCCCCCC
InChI
InChI=1S/C39H80/c1-5-7-9-11-13-15-17-18-20-23-27-31-35-39(4)37-33-29-25-21-24-28-32-36-38(3)34-30-26-22-19-16-14-12-10-8-6-2/h38-39H,5-37H2,1-4H3
InChIKey
BDNZFJYVVXMFBV-UHFFFAOYSA-N
Compound name
13,23-dimethylheptatriacontane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

548.626 Da
Monoisotopic Mass

20.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.63328 263.0
[M+Na]+ 571.61522 268.8
[M-H]- 547.61872 241.6
[M+NH4]+ 566.65982 261.1
[M+K]+ 587.58916 272.4
[M+H-H2O]+ 531.62326 262.3
[M+HCOO]- 593.62420 265.6
[M+CH3COO]- 607.63985 265.8
[M+Na-2H]- 569.60067 246.1
[M]+ 548.62545 264.0
[M]- 548.62655 264.0
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

patents stripe