CID 516211

Chembl435347

Structural Information

Molecular Formula
C35H47FN4O3
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(=CC=C5)OC
InChI
InChI=1S/C35H47FN4O3/c1-5-24(3)34(35(41)42)39-22-28(32(23-39)27-10-8-11-29(36)19-27)21-38-15-13-26(14-16-38)33-20-30(37-40(33)6-2)17-25-9-7-12-31(18-25)43-4/h7-12,18-20,24,26,28,32,34H,5-6,13-17,21-23H2,1-4H3,(H,41,42)/t24-,28-,32+,34+/m0/s1
InChIKey
JPIGMEITTGHWBF-FZKFUBHISA-N
Compound name
(2R,3S)-2-[(3S,4S)-3-[[4-[2-ethyl-5-[(3-methoxyphenyl)methyl]pyrazol-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

590.3632 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 591.37048 246.2
[M+Na]+ 613.35242 245.9
[M-H]- 589.35592 253.0
[M+NH4]+ 608.39702 245.5
[M+K]+ 629.32636 239.0
[M+H-H2O]+ 573.36046 232.2
[M+HCOO]- 635.36140 251.3
[M+CH3COO]- 649.37705 259.4
[M+Na-2H]- 611.33787 230.9
[M]+ 590.36265 242.7
[M]- 590.36375 242.7
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.