CID 54691206

3-[(3-aminophenyl)-cyclopropyl-methyl]-4-hydroxy-5,5-dipropyl-furan-2-one

Structural Information

Molecular Formula
C20H27NO3
SMILES
CCCC1(C(=C(C(=O)O1)C(C2CC2)C3=CC(=CC=C3)N)O)CCC
InChI
InChI=1S/C20H27NO3/c1-3-10-20(11-4-2)18(22)17(19(23)24-20)16(13-8-9-13)14-6-5-7-15(21)12-14/h5-7,12-13,16,22H,3-4,8-11,21H2,1-2H3
InChIKey
YBNMHLIAEHWWFW-UHFFFAOYSA-N
Compound name
3-[(3-aminophenyl)-cyclopropylmethyl]-4-hydroxy-5,5-dipropylfuran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.1991 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.20638 172.5
[M+Na]+ 352.18832 180.4
[M-H]- 328.19182 181.9
[M+NH4]+ 347.23292 183.5
[M+K]+ 368.16226 176.7
[M+H-H2O]+ 312.19636 166.8
[M+HCOO]- 374.19730 192.0
[M+CH3COO]- 388.21295 213.2
[M+Na-2H]- 350.17377 172.5
[M]+ 329.19855 176.7
[M]- 329.19965 176.7
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.