CID 516350

Chembl170717

Structural Information

Molecular Formula
C33H39Cl2FN4O2
SMILES
C1CCC(CC1)[C@H](C(=O)O)N2C[C@@H]([C@H](C2)C3=CC(=CC=C3)F)CN4CCC(CC4)C5=CC(=NN5)C6=C(C=C(C=C6)Cl)Cl
InChI
InChI=1S/C33H39Cl2FN4O2/c34-25-9-10-27(29(35)16-25)31-17-30(37-38-31)21-11-13-39(14-12-21)18-24-19-40(20-28(24)23-7-4-8-26(36)15-23)32(33(41)42)22-5-2-1-3-6-22/h4,7-10,15-17,21-22,24,28,32H,1-3,5-6,11-14,18-20H2,(H,37,38)(H,41,42)/t24-,28+,32+/m0/s1
InChIKey
AXEFQHJHLHVSPB-RZBJZMOUSA-N
Compound name
(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-(2,4-dichlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

612.2434 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.25068 244.0
[M+Na]+ 635.23262 244.2
[M-H]- 611.23612 250.7
[M+NH4]+ 630.27722 242.6
[M+K]+ 651.20656 234.3
[M+H-H2O]+ 595.24066 228.8
[M+HCOO]- 657.24160 236.7
[M+CH3COO]- 671.25725 244.5
[M+Na-2H]- 633.21807 228.0
[M]+ 612.24285 235.1
[M]- 612.24395 235.1
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.