CID 18860

2-furanpropionic acid, alpha-(1-naphthylmethyl)-, 3-(diethylamino)propyl ester, oxalate (1:1)

Structural Information

Molecular Formula
C25H31NO3
SMILES
CCN(CC)CCCOC(=O)C(CC1=CC=CC2=CC=CC=C21)CC3=CC=CO3
InChI
InChI=1S/C25H31NO3/c1-3-26(4-2)15-9-17-29-25(27)22(19-23-13-8-16-28-23)18-21-12-7-11-20-10-5-6-14-24(20)21/h5-8,10-14,16,22H,3-4,9,15,17-19H2,1-2H3
InChIKey
KGQUARJJDKTJGA-UHFFFAOYSA-N
Compound name
3-(diethylamino)propyl 2-(furan-2-ylmethyl)-3-naphthalen-1-ylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

393.2304 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.23768 202.5
[M+Na]+ 416.21962 206.1
[M-H]- 392.22312 210.8
[M+NH4]+ 411.26422 214.9
[M+K]+ 432.19356 203.5
[M+H-H2O]+ 376.22766 193.0
[M+HCOO]- 438.22860 224.2
[M+CH3COO]- 452.24425 227.6
[M+Na-2H]- 414.20507 202.9
[M]+ 393.22985 209.8
[M]- 393.23095 209.8
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.