CID 5276931

(2r)-2-cyclohexyl-2-[(4s)-3-[[4-(1h-indol-3-yl)-1-piperidyl]methyl]-4-phenyl-pyrrolidin-1-yl]acetic acid

Structural Information

Molecular Formula
C32H41N3O2
SMILES
C1CCC(CC1)[C@H](C(=O)O)N2C[C@@H](C(C2)CN3CCC(CC3)C4=CNC5=CC=CC=C54)C6=CC=CC=C6
InChI
InChI=1S/C32H41N3O2/c36-32(37)31(25-11-5-2-6-12-25)35-21-26(29(22-35)23-9-3-1-4-10-23)20-34-17-15-24(16-18-34)28-19-33-30-14-8-7-13-27(28)30/h1,3-4,7-10,13-14,19,24-26,29,31,33H,2,5-6,11-12,15-18,20-22H2,(H,36,37)/t26?,29-,31-/m1/s1
InChIKey
PXULGTAZSZWVHW-VFHXSIFKSA-N
Compound name
(2R)-2-cyclohexyl-2-[(4S)-3-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

499.3199 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.32718 220.9
[M+Na]+ 522.30912 218.7
[M-H]- 498.31262 228.3
[M+NH4]+ 517.35372 224.5
[M+K]+ 538.28306 210.6
[M+H-H2O]+ 482.31716 208.2
[M+HCOO]- 544.31810 225.5
[M+CH3COO]- 558.33375 223.5
[M+Na-2H]- 520.29457 210.4
[M]+ 499.31935 208.9
[M]- 499.32045 208.9
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.