CID 5273616

2h-pyran-2-acetic acid, tetrahydro-6-tridecyl-, methyl ester

Structural Information

Molecular Formula
C21H40O3
SMILES
CCCCCCCCCCCCCC1CCCC(O1)CC(=O)OC
InChI
InChI=1S/C21H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-15-19-16-14-17-20(24-19)18-21(22)23-2/h19-20H,3-18H2,1-2H3
InChIKey
KFHRRMKPUDPLGO-UHFFFAOYSA-N
Compound name
methyl 2-(6-tridecyloxan-2-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

340.29776 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.30504 193.0
[M+Na]+ 363.28698 193.1
[M-H]- 339.29048 194.1
[M+NH4]+ 358.33158 205.1
[M+K]+ 379.26092 191.2
[M+H-H2O]+ 323.29502 185.0
[M+HCOO]- 385.29596 208.0
[M+CH3COO]- 399.31161 214.9
[M+Na-2H]- 361.27243 190.8
[M]+ 340.29721 196.9
[M]- 340.29831 196.9
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

No patent data available for this compound.