CID 508853

3-fluoro-n-[2-[[(3r)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]-2-oxo-ethyl]-5-(trifluoromethyl)benzamide

Structural Information

Molecular Formula
C22H23F4N3O3
SMILES
COC1=CC=C(C=C1)CN2CC[C@H](C2)NC(=O)CNC(=O)C3=CC(=CC(=C3)F)C(F)(F)F
InChI
InChI=1S/C22H23F4N3O3/c1-32-19-4-2-14(3-5-19)12-29-7-6-18(13-29)28-20(30)11-27-21(31)15-8-16(22(24,25)26)10-17(23)9-15/h2-5,8-10,18H,6-7,11-13H2,1H3,(H,27,31)(H,28,30)/t18-/m1/s1
InChIKey
ZYHAGKMWZYXYJC-GOSISDBHSA-N
Compound name
3-fluoro-N-[2-[[(3R)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

453.16754 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.17482 204.1
[M+Na]+ 476.15676 208.5
[M-H]- 452.16026 206.9
[M+NH4]+ 471.20136 212.2
[M+K]+ 492.13070 203.2
[M+H-H2O]+ 436.16480 191.1
[M+HCOO]- 498.16574 218.8
[M+CH3COO]- 512.18139 235.2
[M+Na-2H]- 474.14221 200.8
[M]+ 453.16699 198.6
[M]- 453.16809 198.6
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.