CID 516283

Chembl173019

Structural Information

Molecular Formula
C34H45FN4O3
SMILES
CCN1C(=CC(=N1)CC2=CC=C(C=C2)O)C3CCN(CC3)C[C@H]4CN(C[C@@H]4C5=CC(=CC=C5)F)[C@@H](C(=O)O)C(C)(C)C
InChI
InChI=1S/C34H45FN4O3/c1-5-39-31(19-28(36-39)17-23-9-11-29(40)12-10-23)24-13-15-37(16-14-24)20-26-21-38(32(33(41)42)34(2,3)4)22-30(26)25-7-6-8-27(35)18-25/h6-12,18-19,24,26,30,32,40H,5,13-17,20-22H2,1-4H3,(H,41,42)/t26-,30+,32-/m0/s1
InChIKey
DWPMZRNGNHVNJD-LEFKNYOOSA-N
Compound name
(2R)-2-[(3S,4S)-3-[[4-[2-ethyl-5-[(4-hydroxyphenyl)methyl]pyrazol-3-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

576.3476 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.35488 242.6
[M+Na]+ 599.33682 243.0
[M-H]- 575.34032 248.7
[M+NH4]+ 594.38142 242.1
[M+K]+ 615.31076 235.9
[M+H-H2O]+ 559.34486 229.9
[M+HCOO]- 621.34580 246.0
[M+CH3COO]- 635.36145 253.9
[M+Na-2H]- 597.32227 229.9
[M]+ 576.34705 237.2
[M]- 576.34815 237.2
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

No patent data available for this compound.