CID 18862

2-furanpropionic acid, alpha-(1-naphthylmethyl)-, 4-(diethylamino)butyl ester, oxalate (1:1)

Structural Information

Molecular Formula
C26H33NO3
SMILES
CCN(CC)CCCCOC(=O)C(CC1=CC=CC2=CC=CC=C21)CC3=CC=CO3
InChI
InChI=1S/C26H33NO3/c1-3-27(4-2)16-7-8-17-30-26(28)23(20-24-14-10-18-29-24)19-22-13-9-12-21-11-5-6-15-25(21)22/h5-6,9-15,18,23H,3-4,7-8,16-17,19-20H2,1-2H3
InChIKey
MYSANYGITMWNEM-UHFFFAOYSA-N
Compound name
4-(diethylamino)butyl 2-(furan-2-ylmethyl)-3-naphthalen-1-ylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

407.24603 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.25331 207.2
[M+Na]+ 430.23525 210.3
[M-H]- 406.23875 215.3
[M+NH4]+ 425.27985 219.0
[M+K]+ 446.20919 207.5
[M+H-H2O]+ 390.24329 197.5
[M+HCOO]- 452.24423 228.5
[M+CH3COO]- 466.25988 230.4
[M+Na-2H]- 428.22070 207.1
[M]+ 407.24548 214.8
[M]- 407.24658 214.8
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

No patent data available for this compound.