CID 15958058

Schembl14014746

Structural Information

Molecular Formula
C35H34N4O4
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)OCC6=CC=CC=C6
InChI
InChI=1S/C35H34N4O4/c40-34(38-31(35(41)42)20-24-10-4-1-5-11-24)30-22-37-39-32(27-14-8-3-9-15-27)29(21-36-33(30)39)26-16-18-28(19-17-26)43-23-25-12-6-2-7-13-25/h1-2,4-7,10-13,16-19,21-22,27,31H,3,8-9,14-15,20,23H2,(H,38,40)(H,41,42)/t31-/m0/s1
InChIKey
UWQFXDMCHALSAF-HKBQPEDESA-N
Compound name
(2S)-2-[[7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

574.258 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.26528 233.8
[M+Na]+ 597.24722 233.8
[M-H]- 573.25072 243.3
[M+NH4]+ 592.29182 232.3
[M+K]+ 613.22116 226.9
[M+H-H2O]+ 557.25526 218.9
[M+HCOO]- 619.25620 244.9
[M+CH3COO]- 633.27185 236.8
[M+Na-2H]- 595.23267 231.2
[M]+ 574.25745 230.7
[M]- 574.25855 230.7
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

patents stripe