CID 53996263

12,14-heptacosanedione

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
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

literature stripe

Patent stripe

patents stripe