CID 15958259

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

Structural Information

Molecular Formula
C33H35N5O5
SMILES
C1CCC(CC1)CCC2=C(N=C3C(=CNN3C2=O)C(=O)N[C@@H](CC4=CC5=CC=CC=C5N4)C(=O)O)OCC6=CC=CC=C6
InChI
InChI=1S/C33H35N5O5/c39-30(36-28(33(41)42)18-24-17-23-13-7-8-14-27(23)35-24)26-19-34-38-29(26)37-31(43-20-22-11-5-2-6-12-22)25(32(38)40)16-15-21-9-3-1-4-10-21/h2,5-8,11-14,17,19,21,28,34-35H,1,3-4,9-10,15-16,18,20H2,(H,36,39)(H,41,42)/t28-/m0/s1
InChIKey
WHCGQOOBOSNQGG-NDEPHWFRSA-N
Compound name
(2S)-2-[[6-(2-cyclohexylethyl)-7-oxo-5-phenylmethoxy-1H-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

0
Patents

581.2638 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 582.27108 229.8
[M+Na]+ 604.25302 231.3
[M-H]- 580.25652 235.8
[M+NH4]+ 599.29762 229.3
[M+K]+ 620.22696 224.2
[M+H-H2O]+ 564.26106 218.0
[M+HCOO]- 626.26200 238.9
[M+CH3COO]- 640.27765 232.9
[M+Na-2H]- 602.23847 226.2
[M]+ 581.26325 228.7
[M]- 581.26435 228.7
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

No patent data available for this compound.