CID 15958268

(2s)-2-[[6-cyclohexyl-5-(2-furyl)-7-oxo-4h-pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-(4-hydroxy-3-methoxy-phenyl)propanoic acid

Structural Information

Molecular Formula
C27H28N4O7
SMILES
COC1=C(C=CC(=C1)C[C@@H](C(=O)O)NC(=O)C2=CC3=NC(=C(C(=O)N3N2)C4CCCCC4)C5=CC=CO5)O
InChI
InChI=1S/C27H28N4O7/c1-37-21-13-15(9-10-19(21)32)12-18(27(35)36)28-25(33)17-14-22-29-24(20-8-5-11-38-20)23(26(34)31(22)30-17)16-6-3-2-4-7-16/h5,8-11,13-14,16,18,30,32H,2-4,6-7,12H2,1H3,(H,28,33)(H,35,36)/t18-/m0/s1
InChIKey
MFVJMVLTMOMJON-SFHVURJKSA-N
Compound name
(2S)-2-[[6-cyclohexyl-5-(furan-2-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-(4-hydroxy-3-methoxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

520.1958 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.20308 216.6
[M+Na]+ 543.18502 219.7
[M-H]- 519.18852 224.4
[M+NH4]+ 538.22962 218.1
[M+K]+ 559.15896 216.6
[M+H-H2O]+ 503.19306 206.8
[M+HCOO]- 565.19400 227.7
[M+CH3COO]- 579.20965 222.1
[M+Na-2H]- 541.17047 211.8
[M]+ 520.19525 217.0
[M]- 520.19635 217.0
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.