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]+ 455.194076 212.9
[M+Na]+ 477.176018 225.0
[M-H]- 453.179524 215.2
[M+NH4]+ 472.220623 229.5
[M+K]+ 493.149958 216.5
[M+H-H2O]+ 437.184060 200.2
[M+HCOO]- 499.185001 219.8
[M+CH3COO]- 513.200651 220.5
[M+Na-2H]- 475.161466 214.2
[M]+ 454.18625142 210.3
[M]- 454.18734858 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.