CID 3036108

Sm 11044

Structural Information

Molecular Formula
C22H27FN2O4
SMILES
C1CCN(C1)C(=O)[C@H]([C@@H](C2=CC(=C(C=C2)O)O)O)NCCCC3=CC=C(C=C3)F
InChI
InChI=1S/C22H27FN2O4/c23-17-8-5-15(6-9-17)4-3-11-24-20(22(29)25-12-1-2-13-25)21(28)16-7-10-18(26)19(27)14-16/h5-10,14,20-21,24,26-28H,1-4,11-13H2/t20-,21+/m0/s1
InChIKey
WMLMGUZNOSTCJX-LEWJYISDSA-N
Compound name
(2S,3R)-3-(3,4-dihydroxyphenyl)-2-[3-(4-fluorophenyl)propylamino]-3-hydroxy-1-pyrrolidin-1-ylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

9
Patents

402.1955 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.20278 195.1
[M+Na]+ 425.18472 196.6
[M-H]- 401.18822 197.4
[M+NH4]+ 420.22932 203.1
[M+K]+ 441.15866 191.7
[M+H-H2O]+ 385.19276 185.2
[M+HCOO]- 447.19370 208.1
[M+CH3COO]- 461.20935 218.8
[M+Na-2H]- 423.17017 190.3
[M]+ 402.19495 189.8
[M]- 402.19605 189.8
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.