CID 514227

(2-chlorophenyl)-[(3s,4s)-3-[[4-hydroxy-4-[3-[4-(1h-tetrazol-5-yl)phenyl]propyl]-1-piperidyl]methyl]-4-phenyl-pyrrolidin-1-yl]methanone

Structural Information

Molecular Formula
C33H37ClN6O2
SMILES
C1CN(CCC1(CCCC2=CC=C(C=C2)C3=NNN=N3)O)C[C@H]4CN(C[C@@H]4C5=CC=CC=C5)C(=O)C6=CC=CC=C6Cl
InChI
InChI=1S/C33H37ClN6O2/c34-30-11-5-4-10-28(30)32(41)40-22-27(29(23-40)25-8-2-1-3-9-25)21-39-19-17-33(42,18-20-39)16-6-7-24-12-14-26(15-13-24)31-35-37-38-36-31/h1-5,8-15,27,29,42H,6-7,16-23H2,(H,35,36,37,38)/t27-,29+/m0/s1
InChIKey
VORCKGKKHZJWKM-LMSSTIIKSA-N
Compound name
(2-chlorophenyl)-[(3S,4S)-3-[[4-hydroxy-4-[3-[4-(2H-tetrazol-5-yl)phenyl]propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

584.26666 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.27394 236.3
[M+Na]+ 607.25588 238.3
[M-H]- 583.25938 243.4
[M+NH4]+ 602.30048 234.4
[M+K]+ 623.22982 228.3
[M+H-H2O]+ 567.26392 219.5
[M+HCOO]- 629.26486 237.3
[M+CH3COO]- 643.28051 238.0
[M+Na-2H]- 605.24133 227.7
[M]+ 584.26611 230.9
[M]- 584.26721 230.9
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.