CID 520158

Methyl 16-methyloctadecanoate

Structural Information

Molecular Formula
C20H40O2
SMILES
CCC(C)CCCCCCCCCCCCCCC(=O)OC
InChI
InChI=1S/C20H40O2/c1-4-19(2)17-15-13-11-9-7-5-6-8-10-12-14-16-18-20(21)22-3/h19H,4-18H2,1-3H3
InChIKey
IAAPBHVWQFGAED-UHFFFAOYSA-N
Compound name
methyl 16-methyloctadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

312.30283 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.310106 188.9
[M+Na]+ 335.292048 190.3
[M-H]- 311.295554 186.8
[M+NH4]+ 330.336653 203.8
[M+K]+ 351.265988 187.6
[M+H-H2O]+ 295.300090 181.9
[M+HCOO]- 357.301031 206.8
[M+CH3COO]- 371.316681 213.2
[M+Na-2H]- 333.277496 185.9
[M]+ 312.30228142 196.4
[M]- 312.30337858 196.4
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