CID 15958174

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

Structural Information

Molecular Formula
C28H26F2N4O3
SMILES
C1CCC(CC1)C2=CC(=NC3=C(C=NN23)C(=O)N[C@@H](CC(=O)O)C4=CC=CC=C4)C5=C(C=C(C=C5)F)F
InChI
InChI=1S/C28H26F2N4O3/c29-19-11-12-20(22(30)13-19)24-14-25(18-9-5-2-6-10-18)34-27(32-24)21(16-31-34)28(37)33-23(15-26(35)36)17-7-3-1-4-8-17/h1,3-4,7-8,11-14,16,18,23H,2,5-6,9-10,15H2,(H,33,37)(H,35,36)/t23-/m0/s1
InChIKey
JMYCCWPWAVPLKL-QHCPKHFHSA-N
Compound name
(3S)-3-[[7-cyclohexyl-5-(2,4-difluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

504.1973 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.20458 218.5
[M+Na]+ 527.18652 222.5
[M-H]- 503.19002 223.9
[M+NH4]+ 522.23112 221.3
[M+K]+ 543.16046 214.8
[M+H-H2O]+ 487.19456 204.1
[M+HCOO]- 549.19550 229.1
[M+CH3COO]- 563.21115 223.3
[M+Na-2H]- 525.17197 214.8
[M]+ 504.19675 213.8
[M]- 504.19785 213.8
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.