CID 14058700

2-methyl-3-nonacosanone

Structural Information

Molecular Formula
C30H60O
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)C(C)C
InChI
InChI=1S/C30H60O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30(31)29(2)3/h29H,4-28H2,1-3H3
InChIKey
HWDHIBLILCSTPN-UHFFFAOYSA-N
Compound name
2-methylnonacosan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

436.46442 Da
Monoisotopic Mass

14.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.47170 229.8
[M+Na]+ 459.45364 226.9
[M-H]- 435.45714 225.5
[M+NH4]+ 454.49824 229.4
[M+K]+ 475.42758 221.1
[M+H-H2O]+ 419.46168 221.0
[M+HCOO]- 481.46262 236.8
[M+CH3COO]- 495.47827 241.3
[M+Na-2H]- 457.43909 221.5
[M]+ 436.46387 239.6
[M]- 436.46497 239.6
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.