CID 497661

(1-methylindol-6-yl)-[(3r,4r)-3-[(4-phenyl-1-piperidyl)methyl]-4-(3-thienyl)pyrrolidin-1-yl]methanone

Structural Information

Molecular Formula
C30H33N3OS
SMILES
CN1C=CC2=C1C=C(C=C2)C(=O)N3C[C@H]([C@@H](C3)C4=CSC=C4)CN5CCC(CC5)C6=CC=CC=C6
InChI
InChI=1S/C30H33N3OS/c1-31-13-9-24-7-8-25(17-29(24)31)30(34)33-19-27(28(20-33)26-12-16-35-21-26)18-32-14-10-23(11-15-32)22-5-3-2-4-6-22/h2-9,12-13,16-17,21,23,27-28H,10-11,14-15,18-20H2,1H3/t27-,28+/m1/s1
InChIKey
YFOUHRJPSAAOSB-IZLXSDGUSA-N
Compound name
(1-methylindol-6-yl)-[(3R,4R)-3-[(4-phenylpiperidin-1-yl)methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

483.23444 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.24172 218.5
[M+Na]+ 506.22366 224.4
[M-H]- 482.22716 231.8
[M+NH4]+ 501.26826 228.6
[M+K]+ 522.19760 217.2
[M+H-H2O]+ 466.23170 209.1
[M+HCOO]- 528.23264 229.3
[M+CH3COO]- 542.24829 225.9
[M+Na-2H]- 504.20911 207.8
[M]+ 483.23389 217.7
[M]- 483.23499 217.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.