CID 37982

Hentriacontanoic acid

Structural Information

Molecular Formula
C31H62O2
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
InChI
InChI=1S/C31H62O2/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(32)33/h2-30H2,1H3,(H,32,33)
InChIKey
ONLMUMPTRGEPCH-UHFFFAOYSA-N
Compound name
hentriacontanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

1874
Patents

466.47498 Da
Monoisotopic Mass

14.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.48226 235.5
[M+Na]+ 489.46420 240.8
[M-H]- 465.46770 217.2
[M+NH4]+ 484.50880 231.8
[M+K]+ 505.43814 225.1
[M+H-H2O]+ 449.47224 226.5
[M+HCOO]- 511.47318 242.7
[M+CH3COO]- 525.48883 242.5
[M+Na-2H]- 487.44965 227.7
[M]+ 466.47443 235.6
[M]- 466.47553 235.6
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