CID 516210

(2r,3s)-2-[(3s,4s)-3-[(4-{3-[3-(aminomethyl)benzyl]-1-ethyl-1h-pyrazol-5-yl}piperidin-1-yl)methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid

Structural Information

Molecular Formula
C35H48FN5O2
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)CN
InChI
InChI=1S/C35H48FN5O2/c1-4-24(3)34(35(42)43)40-22-29(32(23-40)28-10-7-11-30(36)18-28)21-39-14-12-27(13-15-39)33-19-31(38-41(33)5-2)17-25-8-6-9-26(16-25)20-37/h6-11,16,18-19,24,27,29,32,34H,4-5,12-15,17,20-23,37H2,1-3H3,(H,42,43)/t24-,29-,32+,34+/m0/s1
InChIKey
KJSWDFIBFZJKOY-YFWLMSIWSA-N
Compound name
(2R,3S)-2-[(3S,4S)-3-[[4-[5-[[3-(aminomethyl)phenyl]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

589.3792 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 590.38648 246.1
[M+Na]+ 612.36842 245.2
[M-H]- 588.37192 252.5
[M+NH4]+ 607.41302 245.0
[M+K]+ 628.34236 237.4
[M+H-H2O]+ 572.37646 232.2
[M+HCOO]- 634.37740 251.6
[M+CH3COO]- 648.39305 262.2
[M+Na-2H]- 610.35387 230.9
[M]+ 589.37865 240.0
[M]- 589.37975 240.0
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.