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]+ 451.19515 204.2
[M+Na]+ 473.17709 208.0
[M-H]- 449.18059 207.0
[M+NH4]+ 468.22169 211.5
[M+K]+ 489.15103 202.7
[M+H-H2O]+ 433.18513 192.5
[M+HCOO]- 495.18607 218.9
[M+CH3COO]- 509.20172 236.8
[M+Na-2H]- 471.16254 200.3
[M]+ 450.18732 196.9
[M]- 450.18842 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.