CID 118021883

Trotabresib

Structural Information

Molecular Formula
C21H21NO4S
SMILES
CN1C=C(C2=CC=CC=C2C1=O)C3=C(C=CC(=C3)S(=O)(=O)C)OCC4CC4
InChI
InChI=1S/C21H21NO4S/c1-22-12-19(16-5-3-4-6-17(16)21(22)23)18-11-15(27(2,24)25)9-10-20(18)26-13-14-7-8-14/h3-6,9-12,14H,7-8,13H2,1-2H3
InChIKey
UWZAJPITKGWMFJ-UHFFFAOYSA-N
Compound name
4-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-2-methylisoquinolin-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

266
Patents

383.11914 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.12642 189.3
[M+Na]+ 406.10836 200.3
[M-H]- 382.11186 199.1
[M+NH4]+ 401.15296 196.7
[M+K]+ 422.08230 194.0
[M+H-H2O]+ 366.11640 180.6
[M+HCOO]- 428.11734 204.8
[M+CH3COO]- 442.13299 219.6
[M+Na-2H]- 404.09381 191.9
[M]+ 383.11859 197.6
[M]- 383.11969 197.6
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