CID 516212

Chembl367700

Structural Information

Molecular Formula
C36H49FN4O3
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
InChI
InChI=1S/C36H49FN4O3/c1-5-25(4)35(36(42)43)40-23-29(33(24-40)28-9-8-10-30(37)20-28)22-39-17-15-27(16-18-39)34-21-31(38-41(34)6-2)19-26-11-13-32(14-12-26)44-7-3/h8-14,20-21,25,27,29,33,35H,5-7,15-19,22-24H2,1-4H3,(H,42,43)/t25-,29-,33+,35+/m0/s1
InChIKey
VWVXJUWUORALDD-KJCODNFBSA-N
Compound name
(2R,3S)-2-[(3S,4S)-3-[[4-[5-[(4-ethoxyphenyl)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

604.37885 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.38613 250.1
[M+Na]+ 627.36807 249.3
[M-H]- 603.37157 256.7
[M+NH4]+ 622.41267 248.8
[M+K]+ 643.34201 242.2
[M+H-H2O]+ 587.37611 236.0
[M+HCOO]- 649.37705 254.8
[M+CH3COO]- 663.39270 262.1
[M+Na-2H]- 625.35352 234.3
[M]+ 604.37830 246.9
[M]- 604.37940 246.9
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.