CID 516216

Chembl369059

Structural Information

Molecular Formula
C37H49FN4O3
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)OC6CC6
InChI
InChI=1S/C37H49FN4O3/c1-4-25(3)36(37(43)44)41-23-29(34(24-41)28-7-6-8-30(38)20-28)22-40-17-15-27(16-18-40)35-21-31(39-42(35)5-2)19-26-9-11-32(12-10-26)45-33-13-14-33/h6-12,20-21,25,27,29,33-34,36H,4-5,13-19,22-24H2,1-3H3,(H,43,44)/t25-,29-,34+,36+/m0/s1
InChIKey
DYYAUPMKHPMGJX-SQSKQFLFSA-N
Compound name
(2R,3S)-2-[(3S,4S)-3-[[4-[5-[(4-cyclopropyloxyphenyl)methyl]-2-ethylpyrazol-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

616.37885 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 617.38613 244.6
[M+Na]+ 639.36807 245.2
[M-H]- 615.37157 253.6
[M+NH4]+ 634.41267 238.7
[M+K]+ 655.34201 236.9
[M+H-H2O]+ 599.37611 232.3
[M+HCOO]- 661.37705 250.3
[M+CH3COO]- 675.39270 246.1
[M+Na-2H]- 637.35352 229.5
[M]+ 616.37830 242.8
[M]- 616.37940 242.8
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.