CID 516295

Chembl367489

Structural Information

Molecular Formula
C36H46F2N4O2
SMILES
CCN1C(=CC(=N1)CC2=CC=C(C=C2)F)C3CCN(CC3)C[C@H]4CN(C[C@@H]4C5=CC(=CC=C5)F)[C@H](C6CCCCC6)C(=O)O
InChI
InChI=1S/C36H46F2N4O2/c1-2-42-34(21-32(39-42)19-25-11-13-30(37)14-12-25)26-15-17-40(18-16-26)22-29-23-41(24-33(29)28-9-6-10-31(38)20-28)35(36(43)44)27-7-4-3-5-8-27/h6,9-14,20-21,26-27,29,33,35H,2-5,7-8,15-19,22-24H2,1H3,(H,43,44)/t29-,33+,35+/m0/s1
InChIKey
SUWLMLOCAPXBKA-HMQVCXRFSA-N
Compound name
(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-ethyl-5-[(4-fluorophenyl)methyl]pyrazol-3-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

604.3589 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.36618 248.2
[M+Na]+ 627.34812 246.2
[M-H]- 603.35162 255.3
[M+NH4]+ 622.39272 245.9
[M+K]+ 643.32206 237.3
[M+H-H2O]+ 587.35616 231.7
[M+HCOO]- 649.35710 249.4
[M+CH3COO]- 663.37275 248.4
[M+Na-2H]- 625.33357 231.2
[M]+ 604.35835 236.4
[M]- 604.35945 236.4
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.