CID 15958257

(2s)-2-[[5-benzyloxy-6-(cyclohexylmethyl)-7-oxo-4h-pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-(1h-indol-2-yl)propanoic acid

Structural Information

Molecular Formula
C32H33N5O5
SMILES
C1CCC(CC1)CC2=C(N=C3C=C(NN3C2=O)C(=O)N[C@@H](CC4=CC5=CC=CC=C5N4)C(=O)O)OCC6=CC=CC=C6
InChI
InChI=1S/C32H33N5O5/c38-29(34-27(32(40)41)17-23-16-22-13-7-8-14-25(22)33-23)26-18-28-35-30(42-19-21-11-5-2-6-12-21)24(31(39)37(28)36-26)15-20-9-3-1-4-10-20/h2,5-8,11-14,16,18,20,27,33,36H,1,3-4,9-10,15,17,19H2,(H,34,38)(H,40,41)/t27-/m0/s1
InChIKey
AKAPGHVFFTYNCN-MHZLTWQESA-N
Compound name
(2S)-2-[[6-(cyclohexylmethyl)-7-oxo-5-phenylmethoxy-1H-pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-(1H-indol-2-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

567.24817 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 568.25545 226.0
[M+Na]+ 590.23739 228.0
[M-H]- 566.24089 232.2
[M+NH4]+ 585.28199 226.1
[M+K]+ 606.21133 221.1
[M+H-H2O]+ 550.24543 214.4
[M+HCOO]- 612.24637 235.5
[M+CH3COO]- 626.26202 229.5
[M+Na-2H]- 588.22284 222.9
[M]+ 567.24762 224.6
[M]- 567.24872 224.6
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.