CID 508881

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

Structural Information

Molecular Formula
C22H25F3N4O3
SMILES
CC1=C(C=CC(=C1)CN2CC[C@H](C2)NC(=O)CNC(=O)C3=C(C=CC(=C3)C(F)(F)F)N)O
InChI
InChI=1S/C22H25F3N4O3/c1-13-8-14(2-5-19(13)30)11-29-7-6-16(12-29)28-20(31)10-27-21(32)17-9-15(22(23,24)25)3-4-18(17)26/h2-5,8-9,16,30H,6-7,10-12,26H2,1H3,(H,27,32)(H,28,31)/t16-/m1/s1
InChIKey
YNJOSZXFYNVAPL-MRXNPFEDSA-N
Compound name
2-amino-N-[2-[[(3R)-1-[(4-hydroxy-3-methylphenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

450.18787 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.195146 204.2
[M+Na]+ 473.177088 208.0
[M-H]- 449.180594 207.0
[M+NH4]+ 468.221693 211.5
[M+K]+ 489.151028 202.7
[M+H-H2O]+ 433.185130 192.5
[M+HCOO]- 495.186071 218.9
[M+CH3COO]- 509.201721 236.8
[M+Na-2H]- 471.162536 200.3
[M]+ 450.18732142 196.9
[M]- 450.18841858 196.9
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.