CID 516220

Chembl177648

Structural Information

Molecular Formula
C41H51FN4O3
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)OCC6=CC=CC=C6
InChI
InChI=1S/C41H51FN4O3/c1-4-29(3)40(41(47)48)45-26-34(38(27-45)33-12-9-13-35(42)23-33)25-44-20-18-32(19-21-44)39-24-36(43-46(39)5-2)22-30-14-16-37(17-15-30)49-28-31-10-7-6-8-11-31/h6-17,23-24,29,32,34,38,40H,4-5,18-22,25-28H2,1-3H3,(H,47,48)/t29-,34-,38+,40+/m0/s1
InChIKey
HLZAJLBSYWFNOU-DDEBSJFKSA-N
Compound name
(2R,3S)-2-[(3S,4S)-3-[[4-[2-ethyl-5-[(4-phenylmethoxyphenyl)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

666.39453 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.40181 261.7
[M+Na]+ 689.38375 259.3
[M-H]- 665.38725 270.6
[M+NH4]+ 684.42835 256.8
[M+K]+ 705.35769 251.3
[M+H-H2O]+ 649.39179 245.8
[M+HCOO]- 711.39273 265.5
[M+CH3COO]- 725.40838 261.7
[M+Na-2H]- 687.36920 245.6
[M]+ 666.39398 257.1
[M]- 666.39508 257.1
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.