CID 516306

Chembl369632

Structural Information

Molecular Formula
C37H49FN4O3
SMILES
CCN1C(=CC(=N1)CC2=CC=C(C=C2)OC)C3CCN(CC3)C[C@H]4CN(C[C@@H]4C5=CC(=CC=C5)F)[C@H](C6CCCCC6)C(=O)O
InChI
InChI=1S/C37H49FN4O3/c1-3-42-35(22-32(39-42)20-26-12-14-33(45-2)15-13-26)27-16-18-40(19-17-27)23-30-24-41(25-34(30)29-10-7-11-31(38)21-29)36(37(43)44)28-8-5-4-6-9-28/h7,10-15,21-22,27-28,30,34,36H,3-6,8-9,16-20,23-25H2,1-2H3,(H,43,44)/t30-,34+,36+/m0/s1
InChIKey
VPOHYCVKCIUOIJ-LOZBNSEJSA-N
Compound name
(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-ethyl-5-[(4-methoxyphenyl)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

616.37885 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 617.38613 250.5
[M+Na]+ 639.36807 247.6
[M-H]- 615.37157 258.8
[M+NH4]+ 634.41267 247.6
[M+K]+ 655.34201 240.0
[M+H-H2O]+ 599.37611 234.8
[M+HCOO]- 661.37705 252.5
[M+CH3COO]- 675.39270 250.8
[M+Na-2H]- 637.35352 234.1
[M]+ 616.37830 241.2
[M]- 616.37940 241.2
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.