CID 516232

Chembl435472

Structural Information

Molecular Formula
C35H47FN4O2
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)C
InChI
InChI=1S/C35H47FN4O2/c1-5-25(4)34(35(41)42)39-22-29(32(23-39)28-8-7-9-30(36)19-28)21-38-16-14-27(15-17-38)33-20-31(37-40(33)6-2)18-26-12-10-24(3)11-13-26/h7-13,19-20,25,27,29,32,34H,5-6,14-18,21-23H2,1-4H3,(H,41,42)/t25-,29-,32+,34+/m0/s1
InChIKey
RAYOIOHGOVQFJQ-XQJICNLXSA-N
Compound name
(2R,3S)-2-[(3S,4S)-3-[[4-[2-ethyl-5-[(4-methylphenyl)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

574.3683 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.37558 244.2
[M+Na]+ 597.35752 244.2
[M-H]- 573.36102 251.0
[M+NH4]+ 592.40212 244.2
[M+K]+ 613.33146 236.4
[M+H-H2O]+ 557.36556 230.2
[M+HCOO]- 619.36650 249.1
[M+CH3COO]- 633.38215 257.4
[M+Na-2H]- 595.34297 228.5
[M]+ 574.36775 239.4
[M]- 574.36885 239.4
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.