CID 514340

3-morpholinopropyl 4-(8-oxo-7-propanoyl-decyl)benzoate

Structural Information

Molecular Formula
C27H41NO5
SMILES
CCC(=O)C(CCCCCCC1=CC=C(C=C1)C(=O)OCCCN2CCOCC2)C(=O)CC
InChI
InChI=1S/C27H41NO5/c1-3-25(29)24(26(30)4-2)11-8-6-5-7-10-22-12-14-23(15-13-22)27(31)33-19-9-16-28-17-20-32-21-18-28/h12-15,24H,3-11,16-21H2,1-2H3
InChIKey
CJHIQBINSUQSLR-UHFFFAOYSA-N
Compound name
3-morpholin-4-ylpropyl 4-(8-oxo-7-propanoyldecyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

459.29846 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.30574 219.1
[M+Na]+ 482.28768 217.3
[M-H]- 458.29118 221.6
[M+NH4]+ 477.33228 223.6
[M+K]+ 498.26162 215.1
[M+H-H2O]+ 442.29572 208.3
[M+HCOO]- 504.29666 230.0
[M+CH3COO]- 518.31231 236.0
[M+Na-2H]- 480.27313 213.0
[M]+ 459.29791 222.4
[M]- 459.29901 222.4
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

No patent data available for this compound.