CID 516201

Chembl175348

Structural Information

Molecular Formula
C35H46F2N4O3
SMILES
CCN1C(=CC(=N1)CC2=CC(=C(C=C2)OCC)F)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/C35H46F2N4O3/c1-5-41-32(19-29(38-41)16-24-10-11-33(44-6-2)31(37)17-24)25-12-14-39(15-13-25)20-27-21-40(34(23(3)4)35(42)43)22-30(27)26-8-7-9-28(36)18-26/h7-11,17-19,23,25,27,30,34H,5-6,12-16,20-22H2,1-4H3,(H,42,43)/t27-,30+,34+/m0/s1
InChIKey
AZCPMEMQWSWETI-PEMZAYNASA-N
Compound name
(2R)-2-[(3S,4S)-3-[[4-[5-[(4-ethoxy-3-fluorophenyl)methyl]-2-ethylpyrazol-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

608.3538 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 609.36108 250.0
[M+Na]+ 631.34302 250.6
[M-H]- 607.34652 255.9
[M+NH4]+ 626.38762 248.8
[M+K]+ 647.31696 243.2
[M+H-H2O]+ 591.35106 235.4
[M+HCOO]- 653.35200 254.0
[M+CH3COO]- 667.36765 263.2
[M+Na-2H]- 629.32847 233.4
[M]+ 608.35325 246.1
[M]- 608.35435 246.1
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.