CID 178654

2-(2-(1-benzylpiperidin-4-yl)ethyl)-2,3-dihydro-9-methoxy-1h-pyrrolo(3,4-b)quinolin-1-one hemifumarate

Structural Information

Molecular Formula
C26H29N3O2
SMILES
COC1=C2C(=NC3=CC=CC=C31)CN(C2=O)CCC4CCN(CC4)CC5=CC=CC=C5
InChI
InChI=1S/C26H29N3O2/c1-31-25-21-9-5-6-10-22(21)27-23-18-29(26(30)24(23)25)16-13-19-11-14-28(15-12-19)17-20-7-3-2-4-8-20/h2-10,19H,11-18H2,1H3
InChIKey
UQMVECQBCVBXGA-UHFFFAOYSA-N
Compound name
2-[2-(1-benzylpiperidin-4-yl)ethyl]-9-methoxy-3H-pyrrolo[3,4-b]quinolin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

127
Patents

415.22598 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.23326 205.4
[M+Na]+ 438.21520 210.6
[M-H]- 414.21870 211.4
[M+NH4]+ 433.25980 214.5
[M+K]+ 454.18914 202.9
[M+H-H2O]+ 398.22324 192.4
[M+HCOO]- 460.22418 217.4
[M+CH3COO]- 474.23983 212.2
[M+Na-2H]- 436.20065 203.9
[M]+ 415.22543 203.3
[M]- 415.22653 203.3
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.