CID 15958060

Schembl14014750

Structural Information

Molecular Formula
C37H35N5O4
SMILES
C1CCC(CC1)C2=C(C=NC3=C(C=NN23)C(=O)N[C@@H](CC4=CC5=CC=CC=C5N4)C(=O)O)C6=CC=C(C=C6)OCC7=CC=CC=C7
InChI
InChI=1S/C37H35N5O4/c43-36(41-33(37(44)45)20-28-19-27-13-7-8-14-32(27)40-28)31-22-39-42-34(26-11-5-2-6-12-26)30(21-38-35(31)42)25-15-17-29(18-16-25)46-23-24-9-3-1-4-10-24/h1,3-4,7-10,13-19,21-22,26,33,40H,2,5-6,11-12,20,23H2,(H,41,43)(H,44,45)/t33-/m0/s1
InChIKey
YMVMRUGCBFCUEV-XIFFEERXSA-N
Compound name
(2S)-2-[[7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(1H-indol-2-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

613.2689 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 614.27618 235.3
[M+Na]+ 636.25812 236.2
[M-H]- 612.26162 244.9
[M+NH4]+ 631.30272 233.3
[M+K]+ 652.23206 228.7
[M+H-H2O]+ 596.26616 221.7
[M+HCOO]- 658.26710 244.9
[M+CH3COO]- 672.28275 238.1
[M+Na-2H]- 634.24357 231.8
[M]+ 613.26835 233.4
[M]- 613.26945 233.4
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