CID 512892

3-[(3s,4s)-3-({4-[3,3-difluoro-3-(4-fluorophenyl)propyl]-1-piperidinyl}methyl)-4-(3-fluorophenyl)-1-pyrrolidinyl]-2,2-dimethylpropanoic acid

Structural Information

Molecular Formula
C30H38F4N2O2
SMILES
CC(C)(CN1C[C@@H]([C@H](C1)C2=CC(=CC=C2)F)CN3CCC(CC3)CCC(C4=CC=C(C=C4)F)(F)F)C(=O)O
InChI
InChI=1S/C30H38F4N2O2/c1-29(2,28(37)38)20-36-18-23(27(19-36)22-4-3-5-26(32)16-22)17-35-14-11-21(12-15-35)10-13-30(33,34)24-6-8-25(31)9-7-24/h3-9,16,21,23,27H,10-15,17-20H2,1-2H3,(H,37,38)/t23-,27+/m0/s1
InChIKey
XGSGISINPURWEC-WNCULLNHSA-N
Compound name
3-[(3S,4S)-3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2,2-dimethylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

534.2869 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.29418 232.5
[M+Na]+ 557.27612 234.0
[M-H]- 533.27962 234.0
[M+NH4]+ 552.32072 235.3
[M+K]+ 573.25006 226.1
[M+H-H2O]+ 517.28416 218.0
[M+HCOO]- 579.28510 235.2
[M+CH3COO]- 593.30075 246.9
[M+Na-2H]- 555.26157 223.9
[M]+ 534.28635 222.7
[M]- 534.28745 222.7
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.