CID 85742837

28-methyl-27-nonacosenoic acid

Structural Information

Molecular Formula
C30H58O2
SMILES
CC(=CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O)C
InChI
InChI=1S/C30H58O2/c1-29(2)27-25-23-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24-26-28-30(31)32/h27H,3-26,28H2,1-2H3,(H,31,32)
InChIKey
ZMHHQHCAPNQNJR-UHFFFAOYSA-N
Compound name
28-methylnonacos-27-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

450.4437 Da
Monoisotopic Mass

13.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.45098 231.1
[M+Na]+ 473.43292 228.1
[M-H]- 449.43642 213.3
[M+NH4]+ 468.47752 227.0
[M+K]+ 489.40686 221.4
[M+H-H2O]+ 433.44096 222.5
[M+HCOO]- 495.44190 234.9
[M+CH3COO]- 509.45755 239.0
[M+Na-2H]- 471.41837 222.5
[M]+ 450.44315 228.8
[M]- 450.44425 228.8
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

No patent data available for this compound.