CID 516296

Chembl177205

Structural Information

Molecular Formula
C36H46F2N4O2
SMILES
CCN1C(=CC(=N1)CC2=CC(=CC=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)19-25-8-6-12-30(37)18-25)26-14-16-40(17-15-26)22-29-23-41(24-33(29)28-11-7-13-31(38)20-28)35(36(43)44)27-9-4-3-5-10-27/h6-8,11-13,18,20-21,26-27,29,33,35H,2-5,9-10,14-17,19,22-24H2,1H3,(H,43,44)/t29-,33+,35+/m0/s1
InChIKey
YJMCMZGIYUMSRA-HMQVCXRFSA-N
Compound name
(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-ethyl-5-[(3-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

1
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

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