CID 14235516

10,12-heptacosanedione

Structural Information

Molecular Formula
C27H52O2
SMILES
CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCC
InChI
InChI=1S/C27H52O2/c1-3-5-7-9-11-12-13-14-15-16-18-20-22-24-27(29)25-26(28)23-21-19-17-10-8-6-4-2/h3-25H2,1-2H3
InChIKey
SMZYJVMNHONWKX-UHFFFAOYSA-N
Compound name
heptacosane-10,12-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

408.39673 Da
Monoisotopic Mass

11.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.40401 217.9
[M+Na]+ 431.38595 216.6
[M-H]- 407.38945 214.3
[M+NH4]+ 426.43055 218.6
[M+K]+ 447.35989 211.4
[M+H-H2O]+ 391.39399 209.6
[M+HCOO]- 453.39493 226.9
[M+CH3COO]- 467.41058 233.5
[M+Na-2H]- 429.37140 211.3
[M]+ 408.39618 227.4
[M]- 408.39728 227.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.