CID 516275

Chembl177033

Structural Information

Molecular Formula
C38H51FN4O3
SMILES
CCN1C(=CC(=N1)CC2=CC=C(C=C2)OC3CCC3)C4CCN(CC4)C[C@H]5CN(C[C@@H]5C6=CC(=CC=C6)F)[C@@H](C(=O)O)C(C)(C)C
InChI
InChI=1S/C38H51FN4O3/c1-5-43-35(22-31(40-43)20-26-12-14-33(15-13-26)46-32-10-7-11-32)27-16-18-41(19-17-27)23-29-24-42(36(37(44)45)38(2,3)4)25-34(29)28-8-6-9-30(39)21-28/h6,8-9,12-15,21-22,27,29,32,34,36H,5,7,10-11,16-20,23-25H2,1-4H3,(H,44,45)/t29-,34+,36-/m0/s1
InChIKey
OTAQHXMWYBKCMQ-FAQYSXNFSA-N
Compound name
(2R)-2-[(3S,4S)-3-[[4-[5-[(4-cyclobutyloxyphenyl)methyl]-2-ethylpyrazol-3-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

630.39453 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 631.40181 253.9
[M+Na]+ 653.38375 250.8
[M-H]- 629.38725 262.2
[M+NH4]+ 648.42835 245.3
[M+K]+ 669.35769 247.3
[M+H-H2O]+ 613.39179 234.7
[M+HCOO]- 675.39273 255.5
[M+CH3COO]- 689.40838 265.9
[M+Na-2H]- 651.36920 238.8
[M]+ 630.39398 256.5
[M]- 630.39508 256.5
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.