CID 15958261

Methyl (2s)-2-[[6-cyclohexyl-5-(2-furyl)-7-oxo-4h-pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-(1h-indol-3-yl)propanoate

Structural Information

Molecular Formula
C29H29N5O5
SMILES
COC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)C3=CC4=NC(=C(C(=O)N4N3)C5CCCCC5)C6=CC=CO6
InChI
InChI=1S/C29H29N5O5/c1-38-29(37)22(14-18-16-30-20-11-6-5-10-19(18)20)31-27(35)21-15-24-32-26(23-12-7-13-39-23)25(28(36)34(24)33-21)17-8-3-2-4-9-17/h5-7,10-13,15-17,22,30,33H,2-4,8-9,14H2,1H3,(H,31,35)/t22-/m0/s1
InChIKey
LGYGXVRZGPHCIL-QFIPXVFZSA-N
Compound name
methyl (2S)-2-[[6-cyclohexyl-5-(furan-2-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

527.21686 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 528.22414 216.7
[M+Na]+ 550.20608 220.8
[M-H]- 526.20958 226.3
[M+NH4]+ 545.25068 220.2
[M+K]+ 566.18002 216.4
[M+H-H2O]+ 510.21412 207.3
[M+HCOO]- 572.21506 229.0
[M+CH3COO]- 586.23071 222.7
[M+Na-2H]- 548.19153 211.7
[M]+ 527.21631 218.0
[M]- 527.21741 218.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe