CID 508852

Benzamide, n-[2-[[(3r)-1-(1,3-benzodioxol-5-ylmethyl)-3-pyrrolidinyl]amino]-2-oxoethyl]-3-(trifluoromethoxy)-

Structural Information

Molecular Formula
C22H22F3N3O5
SMILES
C1CN(C[C@@H]1NC(=O)CNC(=O)C2=CC(=CC=C2)OC(F)(F)F)CC3=CC4=C(C=C3)OCO4
InChI
InChI=1S/C22H22F3N3O5/c23-22(24,25)33-17-3-1-2-15(9-17)21(30)26-10-20(29)27-16-6-7-28(12-16)11-14-4-5-18-19(8-14)32-13-31-18/h1-5,8-9,16H,6-7,10-13H2,(H,26,30)(H,27,29)/t16-/m1/s1
InChIKey
AFIVYHHBCFNSAK-MRXNPFEDSA-N
Compound name
N-[2-[[(3R)-1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethoxy)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

465.15115 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.15843 204.0
[M+Na]+ 488.14037 207.3
[M-H]- 464.14387 210.3
[M+NH4]+ 483.18497 211.2
[M+K]+ 504.11431 205.8
[M+H-H2O]+ 448.14841 193.6
[M+HCOO]- 510.14935 217.4
[M+CH3COO]- 524.16500 234.5
[M+Na-2H]- 486.12582 203.2
[M]+ 465.15060 201.8
[M]- 465.15170 201.8
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.