CID 110444

Methyl 16-methylheptadecanoate

Structural Information

Molecular Formula
C19H38O2
SMILES
CC(C)CCCCCCCCCCCCCCC(=O)OC
InChI
InChI=1S/C19H38O2/c1-18(2)16-14-12-10-8-6-4-5-7-9-11-13-15-17-19(20)21-3/h18H,4-17H2,1-3H3
InChIKey
KDQIFKKWPMBNOH-UHFFFAOYSA-N
Compound name
methyl 16-methylheptadecanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

1440
Patents

298.28717 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.294446 184.4
[M+Na]+ 321.276388 186.2
[M-H]- 297.279894 182.4
[M+NH4]+ 316.320993 199.9
[M+K]+ 337.250328 183.8
[M+H-H2O]+ 281.284430 177.6
[M+HCOO]- 343.285371 202.6
[M+CH3COO]- 357.301021 210.2
[M+Na-2H]- 319.261836 181.9
[M]+ 298.28662142 191.5
[M]- 298.28771858 191.5
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