CID 516189

Chembl352511

Structural Information

Molecular Formula
C34H45FN4O3
SMILES
CCN1C(=CC(=N1)CC2=CC=C(C=C2)OC)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/C34H45FN4O3/c1-5-39-32(19-29(36-39)17-24-9-11-30(42-4)12-10-24)25-13-15-37(16-14-25)20-27-21-38(33(23(2)3)34(40)41)22-31(27)26-7-6-8-28(35)18-26/h6-12,18-19,23,25,27,31,33H,5,13-17,20-22H2,1-4H3,(H,40,41)/t27-,31+,33+/m0/s1
InChIKey
DMUHIPIQOMSLKE-TUTZNEALSA-N
Compound name
(2R)-2-[(3S,4S)-3-[[4-[2-ethyl-5-[(4-methoxyphenyl)methyl]pyrazol-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

576.3476 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.35488 242.3
[M+Na]+ 599.33682 242.4
[M-H]- 575.34032 249.3
[M+NH4]+ 594.38142 242.1
[M+K]+ 615.31076 235.7
[M+H-H2O]+ 559.34486 228.5
[M+HCOO]- 621.34580 247.7
[M+CH3COO]- 635.36145 256.7
[M+Na-2H]- 597.32227 227.4
[M]+ 576.34705 238.5
[M]- 576.34815 238.5
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.