CID 178654

T-82 free base

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]+ 416.233256 205.4
[M+Na]+ 438.215198 210.6
[M-H]- 414.218704 211.4
[M+NH4]+ 433.259803 214.5
[M+K]+ 454.189138 202.9
[M+H-H2O]+ 398.223240 192.4
[M+HCOO]- 460.224181 217.4
[M+CH3COO]- 474.239831 212.2
[M+Na-2H]- 436.200646 203.9
[M]+ 415.22543142 203.3
[M]- 415.22652858 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

literature stripe

Patent stripe

patents stripe