CID 12400

Methyl triacontanoate

Structural Information

Molecular Formula
C31H62O2
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC
InChI
InChI=1S/C31H62O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31(32)33-2/h3-30H2,1-2H3
InChIKey
BIRUBGLRQLAEFF-UHFFFAOYSA-N
Compound name
methyl triacontanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

97
Patents

466.47498 Da
Monoisotopic Mass

15.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.48226 232.8
[M+Na]+ 489.46420 237.8
[M+NH4]+ 484.50880 235.0
[M+K]+ 505.43814 235.7
[M-H]- 465.46770 218.6
[M+Na-2H]- 487.44965 230.1
[M]+ 466.47443 231.4
[M]- 466.47553 231.4
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