CID 516354

Chembl499483

Structural Information

Molecular Formula
C34H42F2N4O2
SMILES
C1CCC(CC1)[C@H](C(=O)O)N2C[C@@H]([C@H](C2)C3=CC=CC=C3)CN4CCC(CC4)C5=CC(=NN5)C(C6=CC=CC=C6)(F)F
InChI
InChI=1S/C34H42F2N4O2/c35-34(36,28-14-8-3-9-15-28)31-20-30(37-38-31)25-16-18-39(19-17-25)21-27-22-40(23-29(27)24-10-4-1-5-11-24)32(33(41)42)26-12-6-2-7-13-26/h1,3-5,8-11,14-15,20,25-27,29,32H,2,6-7,12-13,16-19,21-23H2,(H,37,38)(H,41,42)/t27-,29+,32+/m0/s1
InChIKey
MPGXVOKLEKYKQS-RTKAOUNRSA-N
Compound name
(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-[difluoro(phenyl)methyl]-1H-pyrazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

576.3276 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.33488 234.2
[M+Na]+ 599.31682 230.5
[M-H]- 575.32032 239.8
[M+NH4]+ 594.36142 231.8
[M+K]+ 615.29076 222.1
[M+H-H2O]+ 559.32486 218.7
[M+HCOO]- 621.32580 233.3
[M+CH3COO]- 635.34145 234.2
[M+Na-2H]- 597.30227 221.9
[M]+ 576.32705 218.7
[M]- 576.32815 218.7
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

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