CID 516234

Chembl279992

Structural Information

Molecular Formula
C38H53FN4O2
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(C)(C)C
InChI
InChI=1S/C38H53FN4O2/c1-7-26(3)36(37(44)45)42-24-30(34(25-42)29-10-9-11-32(39)21-29)23-41-18-16-28(17-19-41)35-22-33(40-43(35)8-2)20-27-12-14-31(15-13-27)38(4,5)6/h9-15,21-22,26,28,30,34,36H,7-8,16-20,23-25H2,1-6H3,(H,44,45)/t26-,30-,34+,36+/m0/s1
InChIKey
FSHOMAHJUYDWJR-NGZLLANBSA-N
Compound name
(2R,3S)-2-[(3S,4S)-3-[[4-[5-[(4-tert-butylphenyl)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

616.4153 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 617.42258 255.0
[M+Na]+ 639.40452 254.0
[M-H]- 615.40802 261.7
[M+NH4]+ 634.44912 253.6
[M+K]+ 655.37846 246.6
[M+H-H2O]+ 599.41256 241.6
[M+HCOO]- 661.41350 257.3
[M+CH3COO]- 675.42915 265.5
[M+Na-2H]- 637.38997 239.6
[M]+ 616.41475 250.6
[M]- 616.41585 250.6
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.