CID 516293

Chembl172296

Structural Information

Molecular Formula
C40H49FN4O2
SMILES
CCN1C(=CC(=N1)CC2=CC=C(C=C2)C3=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/C40H49FN4O2/c1-5-45-37(24-35(42-45)22-28-14-16-30(17-15-28)29-10-7-6-8-11-29)31-18-20-43(21-19-31)25-33-26-44(38(39(46)47)40(2,3)4)27-36(33)32-12-9-13-34(41)23-32/h6-17,23-24,31,33,36,38H,5,18-22,25-27H2,1-4H3,(H,46,47)/t33-,36+,38-/m0/s1
InChIKey
IZOGIEBLWOHFCN-QYGIXFTLSA-N
Compound name
(2R)-2-[(3S,4S)-3-[[4-[2-ethyl-5-[(4-phenylphenyl)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

636.384 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 637.39128 257.0
[M+Na]+ 659.37322 256.3
[M-H]- 635.37672 266.5
[M+NH4]+ 654.41782 253.9
[M+K]+ 675.34716 247.7
[M+H-H2O]+ 619.38126 241.8
[M+HCOO]- 681.38220 260.4
[M+CH3COO]- 695.39785 258.0
[M+Na-2H]- 657.35867 243.3
[M]+ 636.38345 250.9
[M]- 636.38455 250.9
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.