CID 54691208

3-[1-(3-aminophenyl)propyl]-4-hydroxy-5,5-dipropyl-furan-2-one

Structural Information

Molecular Formula
C19H27NO3
SMILES
CCCC1(C(=C(C(=O)O1)C(CC)C2=CC(=CC=C2)N)O)CCC
InChI
InChI=1S/C19H27NO3/c1-4-10-19(11-5-2)17(21)16(18(22)23-19)15(6-3)13-8-7-9-14(20)12-13/h7-9,12,15,21H,4-6,10-11,20H2,1-3H3
InChIKey
KJEGYIBYRBJGDT-UHFFFAOYSA-N
Compound name
3-[1-(3-aminophenyl)propyl]-4-hydroxy-5,5-dipropylfuran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.1991 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.20638 177.9
[M+Na]+ 340.18832 184.5
[M-H]- 316.19182 183.6
[M+NH4]+ 335.23292 194.1
[M+K]+ 356.16226 181.3
[M+H-H2O]+ 300.19636 171.8
[M+HCOO]- 362.19730 197.7
[M+CH3COO]- 376.21295 209.7
[M+Na-2H]- 338.17377 177.1
[M]+ 317.19855 180.1
[M]- 317.19965 180.1
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.