CID 516224

Chembl177127

Structural Information

Molecular Formula
C35H45F3N4O3
SMILES
CC[C@H](C)[C@H](C(=O)O)N1C[C@@H]([C@H](C1)C2=CC(=CC=C2)F)CN3CCC(CC3)C4=CC(=NN4CC)CC5=CC=C(C=C5)OC(F)F
InChI
InChI=1S/C35H45F3N4O3/c1-4-23(3)33(34(43)44)41-21-27(31(22-41)26-7-6-8-28(36)18-26)20-40-15-13-25(14-16-40)32-19-29(39-42(32)5-2)17-24-9-11-30(12-10-24)45-35(37)38/h6-12,18-19,23,25,27,31,33,35H,4-5,13-17,20-22H2,1-3H3,(H,43,44)/t23-,27-,31+,33+/m0/s1
InChIKey
KXTISGVXSYBLGP-MQMFKJKRSA-N
Compound name
(2R,3S)-2-[(3S,4S)-3-[[4-[5-[[4-(difluoromethoxy)phenyl]methyl]-2-ethylpyrazol-3-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

626.34436 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.35164 250.8
[M+Na]+ 649.33358 250.3
[M-H]- 625.33708 255.0
[M+NH4]+ 644.37818 248.4
[M+K]+ 665.30752 243.0
[M+H-H2O]+ 609.34162 235.3
[M+HCOO]- 671.34256 252.8
[M+CH3COO]- 685.35821 265.0
[M+Na-2H]- 647.31903 233.6
[M]+ 626.34381 245.0
[M]- 626.34491 245.0
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.