CID 11547613

(2s)-2-[[7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-phenyl-propanoic acid

Structural Information

Molecular Formula
C28H27FN4O3
SMILES
C1CCC(CC1)C2=C(C=NC3=C(C=NN23)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)O)C5=CC=C(C=C5)F
InChI
InChI=1S/C28H27FN4O3/c29-21-13-11-19(12-14-21)22-16-30-26-23(17-31-33(26)25(22)20-9-5-2-6-10-20)27(34)32-24(28(35)36)15-18-7-3-1-4-8-18/h1,3-4,7-8,11-14,16-17,20,24H,2,5-6,9-10,15H2,(H,32,34)(H,35,36)/t24-/m0/s1
InChIKey
DHMCXXXZZIPZBS-DEOSSOPVSA-N
Compound name
(2S)-2-[[7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

486.20673 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.21401 214.4
[M+Na]+ 509.19595 217.3
[M-H]- 485.19945 220.7
[M+NH4]+ 504.24055 217.6
[M+K]+ 525.16989 210.1
[M+H-H2O]+ 469.20399 200.7
[M+HCOO]- 531.20493 226.0
[M+CH3COO]- 545.22058 219.4
[M+Na-2H]- 507.18140 212.0
[M]+ 486.20618 210.0
[M]- 486.20728 210.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.