CID 516279

Chembl262402

Structural Information

Molecular Formula
C40H49FN4O3
SMILES
CCN1C(=CC(=N1)CC2=CC=C(C=C2)OC3=CC=CC=C3)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/C40H49FN4O3/c1-5-45-37(24-33(42-45)22-28-14-16-35(17-15-28)48-34-12-7-6-8-13-34)29-18-20-43(21-19-29)25-31-26-44(38(39(46)47)40(2,3)4)27-36(31)30-10-9-11-32(41)23-30/h6-17,23-24,29,31,36,38H,5,18-22,25-27H2,1-4H3,(H,46,47)/t31-,36+,38-/m0/s1
InChIKey
VZEOWSJFLSQSHL-MKJJNCKNSA-N
Compound name
(2R)-2-[(3S,4S)-3-[[4-[2-ethyl-5-[(4-phenoxyphenyl)methyl]pyrazol-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

652.37885 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.38613 258.9
[M+Na]+ 675.36807 257.8
[M-H]- 651.37157 268.4
[M+NH4]+ 670.41267 254.9
[M+K]+ 691.34201 250.1
[M+H-H2O]+ 635.37611 243.7
[M+HCOO]- 697.37705 262.4
[M+CH3COO]- 711.39270 259.7
[M+Na-2H]- 673.35352 245.6
[M]+ 652.37830 254.0
[M]- 652.37940 254.0
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.