CID 5282612

28-methyltriacontanoic acid

Structural Information

Molecular Formula
C31H62O2
SMILES
CCC(C)CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
InChI
InChI=1S/C31H62O2/c1-3-30(2)28-26-24-22-20-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-21-23-25-27-29-31(32)33/h30H,3-29H2,1-2H3,(H,32,33)
InChIKey
OISCYPVRYCYZHI-UHFFFAOYSA-N
Compound name
28-methyltriacontanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

466.47498 Da
Monoisotopic Mass

15.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.48226 236.9
[M+Na]+ 489.46420 240.6
[M-H]- 465.46770 218.1
[M+NH4]+ 484.50880 232.7
[M+K]+ 505.43814 226.7
[M+H-H2O]+ 449.47224 228.0
[M+HCOO]- 511.47318 239.8
[M+CH3COO]- 525.48883 243.2
[M+Na-2H]- 487.44965 227.7
[M]+ 466.47443 234.9
[M]- 466.47553 234.9
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