CID 3175396

3-[(1-benzyl-1h-1,2,3,4-tetrazol-5-yl)(1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-6,8-dimethyl-1,2-dihydroquinolin-2-one hydrochloride

Structural Information

Molecular Formula
C29H28N6O
SMILES
CC1=CC(=C2C(=C1)C=C(C(=O)N2)C(C3=NN=NN3CC4=CC=CC=C4)N5CCC6=CC=CC=C6C5)C
InChI
InChI=1S/C29H28N6O/c1-19-14-20(2)26-24(15-19)16-25(29(36)30-26)27(34-13-12-22-10-6-7-11-23(22)18-34)28-31-32-33-35(28)17-21-8-4-3-5-9-21/h3-11,14-16,27H,12-13,17-18H2,1-2H3,(H,30,36)
InChIKey
VMGRQNKZRUJDBW-UHFFFAOYSA-N
Compound name
3-[(1-benzyltetrazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

476.23245 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.239726 221.3
[M+Na]+ 499.221668 229.2
[M-H]- 475.225174 226.7
[M+NH4]+ 494.266273 222.7
[M+K]+ 515.195608 217.9
[M+H-H2O]+ 459.229710 205.9
[M+HCOO]- 521.230651 230.3
[M+CH3COO]- 535.246301 226.2
[M+Na-2H]- 497.207116 221.1
[M]+ 476.23190142 219.7
[M]- 476.23299858 219.7
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.