CID 514063

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

Structural Information

Molecular Formula
C27H41NO6
SMILES
CCC(=O)C(CCCCCCOC1=CC=C(C=C1)C(=O)OCCCN2CCOCC2)C(=O)CC
InChI
InChI=1S/C27H41NO6/c1-3-25(29)24(26(30)4-2)10-7-5-6-8-18-33-23-13-11-22(12-14-23)27(31)34-19-9-15-28-16-20-32-21-17-28/h11-14,24H,3-10,15-21H2,1-2H3
InChIKey
INIZRCSJKUWVLE-UHFFFAOYSA-N
Compound name
3-morpholin-4-ylpropyl 4-(8-oxo-7-propanoyldecoxy)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

475.2934 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 476.30068 221.3
[M+Na]+ 498.28262 219.2
[M-H]- 474.28612 223.7
[M+NH4]+ 493.32722 225.0
[M+K]+ 514.25656 217.9
[M+H-H2O]+ 458.29066 210.3
[M+HCOO]- 520.29160 232.4
[M+CH3COO]- 534.30725 238.0
[M+Na-2H]- 496.26807 215.5
[M]+ 475.29285 226.0
[M]- 475.29395 226.0
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.