CID 174454

6-decenoic acid, 1-butyl-5-carboxypentyl ester

Structural Information

Molecular Formula
C20H36O4
SMILES
CCCCC(CCCCC(=O)O)OC(=O)CCCCC=CCCC
InChI
InChI=1S/C20H36O4/c1-3-5-7-8-9-10-11-17-20(23)24-18(14-6-4-2)15-12-13-16-19(21)22/h7-8,18H,3-6,9-17H2,1-2H3,(H,21,22)
InChIKey
BAGORNXZZUTBGV-UHFFFAOYSA-N
Compound name
6-dec-6-enoyloxydecanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

340.26135 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.26863 191.9
[M+Na]+ 363.25057 193.2
[M-H]- 339.25407 188.4
[M+NH4]+ 358.29517 204.6
[M+K]+ 379.22451 190.0
[M+H-H2O]+ 323.25861 185.0
[M+HCOO]- 385.25955 208.2
[M+CH3COO]- 399.27520 212.8
[M+Na-2H]- 361.23602 187.4
[M]+ 340.26080 198.2
[M]- 340.26190 198.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe