CID 205987

3,11-dimethylnonacosan-2-one

Structural Information

Molecular Formula
C31H62O
SMILES
CCCCCCCCCCCCCCCCCCC(C)CCCCCCCC(C)C(=O)C
InChI
InChI=1S/C31H62O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23-26-29(2)27-24-21-19-22-25-28-30(3)31(4)32/h29-30H,5-28H2,1-4H3
InChIKey
GQJLFAGGBJJGDA-UHFFFAOYSA-N
Compound name
3,11-dimethylnonacosan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

71
Patents

450.48007 Da
Monoisotopic Mass

14.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.48735 234.9
[M+Na]+ 473.46929 231.5
[M-H]- 449.47279 217.3
[M+NH4]+ 468.51389 233.7
[M+K]+ 489.44323 225.8
[M+H-H2O]+ 433.47733 226.2
[M+HCOO]- 495.47827 237.0
[M+CH3COO]- 509.49392 244.8
[M+Na-2H]- 471.45474 224.8
[M]+ 450.47952 234.4
[M]- 450.48062 234.4
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