CID 508911

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

Structural Information

Molecular Formula
C22H24BrF3N4O4
SMILES
COC1=C(C(=CC(=C1)CN2CC[C@H](C2)NC(=O)CNC(=O)C3=C(C=CC(=C3)C(F)(F)F)N)Br)O
InChI
InChI=1S/C22H24BrF3N4O4/c1-34-18-7-12(6-16(23)20(18)32)10-30-5-4-14(11-30)29-19(31)9-28-21(33)15-8-13(22(24,25)26)2-3-17(15)27/h2-3,6-8,14,32H,4-5,9-11,27H2,1H3,(H,28,33)(H,29,31)/t14-/m1/s1
InChIKey
QBTIYOVCGIKKQQ-CQSZACIVSA-N
Compound name
2-amino-N-[2-[[(3R)-1-[(3-bromo-4-hydroxy-5-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

544.0933 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.10058 220.5
[M+Na]+ 567.08252 226.6
[M-H]- 543.08602 225.4
[M+NH4]+ 562.12712 227.9
[M+K]+ 583.05646 213.7
[M+H-H2O]+ 527.09056 213.8
[M+HCOO]- 589.09150 232.7
[M+CH3COO]- 603.10715 246.1
[M+Na-2H]- 565.06797 216.5
[M]+ 544.09275 233.0
[M]- 544.09385 233.0
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.