CID 516229

Chembl173308

Structural Information

Molecular Formula
C36H48F2N4O3
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)OCC)F
InChI
InChI=1S/C36H48F2N4O3/c1-5-24(4)35(36(43)44)41-22-28(31(23-41)27-9-8-10-29(37)19-27)21-40-15-13-26(14-16-40)33-20-30(39-42(33)6-2)17-25-11-12-34(45-7-3)32(38)18-25/h8-12,18-20,24,26,28,31,35H,5-7,13-17,21-23H2,1-4H3,(H,43,44)/t24-,28-,31+,35+/m0/s1
InChIKey
HBHXAVXLZKWCKM-GTRCSXEUSA-N
Compound name
(2R,3S)-2-[(3S,4S)-3-[[4-[5-[(4-ethoxy-3-fluorophenyl)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

622.36945 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.37673 253.9
[M+Na]+ 645.35867 254.1
[M-H]- 621.36217 259.6
[M+NH4]+ 640.40327 252.1
[M+K]+ 661.33261 246.5
[M+H-H2O]+ 605.36671 239.2
[M+HCOO]- 667.36765 257.6
[M+CH3COO]- 681.38330 265.8
[M+Na-2H]- 643.34412 236.9
[M]+ 622.36890 250.3
[M]- 622.37000 250.3
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.