CID 129882177

1-cyclohexyl-11-heneicosanone

Structural Information

Molecular Formula
C27H52O
SMILES
CCCCCCCCCCC(=O)CCCCCCCCCCC1CCCCC1
InChI
InChI=1S/C27H52O/c1-2-3-4-5-6-10-13-19-24-27(28)25-20-14-11-8-7-9-12-16-21-26-22-17-15-18-23-26/h26H,2-25H2,1H3
InChIKey
YSNPNFJCFQOIAC-UHFFFAOYSA-N
Compound name
1-cyclohexylhenicosan-11-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

392.40182 Da
Monoisotopic Mass

11.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.40910 212.8
[M+Na]+ 415.39104 209.3
[M-H]- 391.39454 211.6
[M+NH4]+ 410.43564 223.6
[M+K]+ 431.36498 203.8
[M+H-H2O]+ 375.39908 203.7
[M+HCOO]- 437.40002 226.1
[M+CH3COO]- 451.41567 228.3
[M+Na-2H]- 413.37649 206.9
[M]+ 392.40127 214.9
[M]- 392.40237 214.9
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