CID 20245

Nonacosanoic acid

Structural Information

Molecular Formula
C29H58O2
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
InChI
InChI=1S/C29H58O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29(30)31/h2-28H2,1H3,(H,30,31)
InChIKey
IHEJEKZAKSNRLY-UHFFFAOYSA-N
Compound name
nonacosanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

3138
Patents

438.4437 Da
Monoisotopic Mass

13.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.45098 227.2
[M+Na]+ 461.43292 224.4
[M-H]- 437.43642 221.5
[M+NH4]+ 456.47752 224.7
[M+K]+ 477.40686 218.0
[M+H-H2O]+ 421.44096 218.5
[M+HCOO]- 483.44190 236.3
[M+CH3COO]- 497.45755 236.8
[M+Na-2H]- 459.41837 220.3
[M]+ 438.44315 236.8
[M]- 438.44425 236.8
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