CID 3076055

Brn 4340420

Structural Information

Molecular Formula
C26H25F3N2O2
SMILES
CC1(CC2=CC=CC=C2C(=N1)C3=C4C5=CC=CC=C5CC(N4C(=O)C3(C(F)(F)F)O)(C)C)C
InChI
InChI=1S/C26H25F3N2O2/c1-23(2)13-15-9-5-7-11-17(15)20(30-23)19-21-18-12-8-6-10-16(18)14-24(3,4)31(21)22(32)25(19,33)26(27,28)29/h5-12,33H,13-14H2,1-4H3
InChIKey
SKPTUBZMOKIXCW-UHFFFAOYSA-N
Compound name
1-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-hydroxy-5,5-dimethyl-2-(trifluoromethyl)-6H-pyrrolo[2,1-a]isoquinolin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

454.1868 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.19408 212.9
[M+Na]+ 477.17602 225.0
[M-H]- 453.17952 215.2
[M+NH4]+ 472.22062 229.5
[M+K]+ 493.14996 216.5
[M+H-H2O]+ 437.18406 200.2
[M+HCOO]- 499.18500 219.8
[M+CH3COO]- 513.20065 220.5
[M+Na-2H]- 475.16147 214.2
[M]+ 454.18625 210.3
[M]- 454.18735 210.3
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.