CID 508919

2-amino-n-[2-[[(3r)-1-(1,3-benzoxazol-5-ylmethyl)pyrrolidin-3-yl]amino]-2-oxo-ethyl]-5-(trifluoromethyl)benzamide

Structural Information

Molecular Formula
C22H22F3N5O3
SMILES
C1CN(C[C@@H]1NC(=O)CNC(=O)C2=C(C=CC(=C2)C(F)(F)F)N)CC3=CC4=C(C=C3)OC=N4
InChI
InChI=1S/C22H22F3N5O3/c23-22(24,25)14-2-3-17(26)16(8-14)21(32)27-9-20(31)29-15-5-6-30(11-15)10-13-1-4-19-18(7-13)28-12-33-19/h1-4,7-8,12,15H,5-6,9-11,26H2,(H,27,32)(H,29,31)/t15-/m1/s1
InChIKey
ITCFCARAOHYZPZ-OAHLLOKOSA-N
Compound name
2-amino-N-[2-[[(3R)-1-(1,3-benzoxazol-5-ylmethyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

461.16748 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.17476 203.5
[M+Na]+ 484.15670 208.9
[M-H]- 460.16020 208.8
[M+NH4]+ 479.20130 211.0
[M+K]+ 500.13064 204.6
[M+H-H2O]+ 444.16474 191.9
[M+HCOO]- 506.16568 219.5
[M+CH3COO]- 520.18133 237.7
[M+Na-2H]- 482.14215 202.8
[M]+ 461.16693 200.2
[M]- 461.16803 200.2
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.