CID 497662

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

Structural Information

Molecular Formula
C28H33N3O
SMILES
CN1C=CC2=C1C=C(C=C2)C(=O)N3C[C@H]([C@@H](C3)C=C)CN4CCC(CC4)C5=CC=CC=C5
InChI
InChI=1S/C28H33N3O/c1-3-21-19-31(28(32)25-10-9-24-11-14-29(2)27(24)17-25)20-26(21)18-30-15-12-23(13-16-30)22-7-5-4-6-8-22/h3-11,14,17,21,23,26H,1,12-13,15-16,18-20H2,2H3/t21-,26-/m1/s1
InChIKey
PFCZHDAANCAJBE-QFQXNSOFSA-N
Compound name
[(3S,4R)-3-ethenyl-4-[(4-phenylpiperidin-1-yl)methyl]pyrrolidin-1-yl]-(1-methylindol-6-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

427.26236 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.26964 209.6
[M+Na]+ 450.25158 214.0
[M-H]- 426.25508 218.4
[M+NH4]+ 445.29618 219.0
[M+K]+ 466.22552 205.8
[M+H-H2O]+ 410.25962 197.5
[M+HCOO]- 472.26056 222.6
[M+CH3COO]- 486.27621 216.4
[M+Na-2H]- 448.23703 202.3
[M]+ 427.26181 205.4
[M]- 427.26291 205.4
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.