CID 516352

Chembl435526

Structural Information

Molecular Formula
C34H43FN4O3
SMILES
COC1=CC=C(C=C1)C2=NNC(=C2)C3CCN(CC3)C[C@H]4CN(C[C@@H]4C5=CC(=CC=C5)F)[C@H](C6CCCCC6)C(=O)O
InChI
InChI=1S/C34H43FN4O3/c1-42-29-12-10-23(11-13-29)31-19-32(37-36-31)24-14-16-38(17-15-24)20-27-21-39(22-30(27)26-8-5-9-28(35)18-26)33(34(40)41)25-6-3-2-4-7-25/h5,8-13,18-19,24-25,27,30,33H,2-4,6-7,14-17,20-22H2,1H3,(H,36,37)(H,40,41)/t27-,30+,33+/m0/s1
InChIKey
ZZHYYHDLFCTNSX-LTXBTDFWSA-N
Compound name
(2R)-2-cyclohexyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

574.3319 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.33918 236.8
[M+Na]+ 597.32112 234.1
[M-H]- 573.32462 244.2
[M+NH4]+ 592.36572 234.8
[M+K]+ 613.29506 226.3
[M+H-H2O]+ 557.32916 221.9
[M+HCOO]- 619.33010 238.6
[M+CH3COO]- 633.34575 237.6
[M+Na-2H]- 595.30657 222.4
[M]+ 574.33135 224.7
[M]- 574.33245 224.7
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.