CID 516198

Chembl369398

Structural Information

Molecular Formula
C34H43F3N4O3
SMILES
CCN1C(=CC(=N1)CC2=CC=C(C=C2)OC(F)F)C3CCN(CC3)C[C@H]4CN(C[C@@H]4C5=CC(=CC=C5)F)[C@H](C(C)C)C(=O)O
InChI
InChI=1S/C34H43F3N4O3/c1-4-41-31(18-28(38-41)16-23-8-10-29(11-9-23)44-34(36)37)24-12-14-39(15-13-24)19-26-20-40(32(22(2)3)33(42)43)21-30(26)25-6-5-7-27(35)17-25/h5-11,17-18,22,24,26,30,32,34H,4,12-16,19-21H2,1-3H3,(H,42,43)/t26-,30+,32+/m0/s1
InChIKey
QWGGANWFKFBCQI-NNYJQHGCSA-N
Compound name
(2R)-2-[(3S,4S)-3-[[4-[5-[[4-(difluoromethoxy)phenyl]methyl]-2-ethylpyrazol-3-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

612.32874 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.33602 246.8
[M+Na]+ 635.31796 246.8
[M-H]- 611.32146 251.3
[M+NH4]+ 630.36256 245.0
[M+K]+ 651.29190 239.7
[M+H-H2O]+ 595.32600 231.6
[M+HCOO]- 657.32694 249.2
[M+CH3COO]- 671.34259 262.4
[M+Na-2H]- 633.30341 230.1
[M]+ 612.32819 240.8
[M]- 612.32929 240.8
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.