CID 516205

Chembl366610

Structural Information

Molecular Formula
C35H44F4N4O2
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)C(F)(F)F
InChI
InChI=1S/C35H44F4N4O2/c1-4-23(3)33(34(44)45)42-21-27(31(22-42)26-7-6-8-29(36)18-26)20-41-15-13-25(14-16-41)32-19-30(40-43(32)5-2)17-24-9-11-28(12-10-24)35(37,38)39/h6-12,18-19,23,25,27,31,33H,4-5,13-17,20-22H2,1-3H3,(H,44,45)/t23-,27-,31+,33+/m0/s1
InChIKey
FAZPCIDHXLZGET-MQMFKJKRSA-N
Compound name
(2R,3S)-2-[(3S,4S)-3-[[4-[2-ethyl-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-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

628.34 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 629.34728 252.4
[M+Na]+ 651.32922 253.1
[M-H]- 627.33272 255.6
[M+NH4]+ 646.37382 250.3
[M+K]+ 667.30316 244.6
[M+H-H2O]+ 611.33726 236.6
[M+HCOO]- 673.33820 252.6
[M+CH3COO]- 687.35385 264.5
[M+Na-2H]- 649.31467 236.6
[M]+ 628.33945 244.3
[M]- 628.34055 244.3
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.