CID 516226

Chembl172090

Structural Information

Molecular Formula
C36H49FN4O4
SMILES
CC[C@H](C)[C@H](C(=O)O)N1C[C@@H]([C@H](C1)C2=CC(=CC=C2)F)CN3CCC(CC3)C4=CC(=NN4CC)CC5=CC(=C(C=C5)OC)OC
InChI
InChI=1S/C36H49FN4O4/c1-6-24(3)35(36(42)43)40-22-28(31(23-40)27-9-8-10-29(37)19-27)21-39-15-13-26(14-16-39)32-20-30(38-41(32)7-2)17-25-11-12-33(44-4)34(18-25)45-5/h8-12,18-20,24,26,28,31,35H,6-7,13-17,21-23H2,1-5H3,(H,42,43)/t24-,28-,31+,35+/m0/s1
InChIKey
RJVRDLDDCGQDGE-GTRCSXEUSA-N
Compound name
(2R,3S)-2-[(3S,4S)-3-[[4-[5-[(3,4-dimethoxyphenyl)methyl]-2-ethylpyrazol-3-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

620.3738 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.38108 252.7
[M+Na]+ 643.36302 252.4
[M-H]- 619.36652 259.7
[M+NH4]+ 638.40762 250.8
[M+K]+ 659.33696 246.3
[M+H-H2O]+ 603.37106 238.9
[M+HCOO]- 665.37200 257.5
[M+CH3COO]- 679.38765 265.5
[M+Na-2H]- 641.34847 236.6
[M]+ 620.37325 251.3
[M]- 620.37435 251.3
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

No patent data available for this compound.