CID 516311

Chembl173091

Structural Information

Molecular Formula
C40H55FN4O3
SMILES
CCN1C(=CC(=N1)CC2=CC=C(C=C2)OC(C)(C)C)C3CCN(CC3)C[C@H]4CN(C[C@@H]4C5=CC(=CC=C5)F)[C@H](C6CCCCC6)C(=O)O
InChI
InChI=1S/C40H55FN4O3/c1-5-45-37(24-34(42-45)22-28-14-16-35(17-15-28)48-40(2,3)4)29-18-20-43(21-19-29)25-32-26-44(27-36(32)31-12-9-13-33(41)23-31)38(39(46)47)30-10-7-6-8-11-30/h9,12-17,23-24,29-30,32,36,38H,5-8,10-11,18-22,25-27H2,1-4H3,(H,46,47)/t32-,36+,38+/m0/s1
InChIKey
JAZDXLMRRUTSBU-GFJCEQABSA-N
Compound name
(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-ethyl-5-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrazol-3-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

4
Patents

658.42584 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 659.43312 261.1
[M+Na]+ 681.41506 257.2
[M-H]- 657.41856 269.2
[M+NH4]+ 676.45966 256.7
[M+K]+ 697.38900 250.0
[M+H-H2O]+ 641.42310 246.0
[M+HCOO]- 703.42404 260.5
[M+CH3COO]- 717.43969 269.5
[M+Na-2H]- 679.40051 244.9
[M]+ 658.42529 252.2
[M]- 658.42639 252.2
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

patents stripe