CID 10343470

Chembl378117

Structural Information

Molecular Formula
C21H20FN3O5S
SMILES
CC1C2=C(C3=C(C(=C2C(=O)N1CC4=CC=C(C=C4)F)O)N=CC=C3)OS(=O)(=O)N(C)C
InChI
InChI=1S/C21H20FN3O5S/c1-12-16-17(21(27)25(12)11-13-6-8-14(22)9-7-13)19(26)18-15(5-4-10-23-18)20(16)30-31(28,29)24(2)3/h4-10,12,26H,11H2,1-3H3
InChIKey
ICBVLBQDAJSTNX-UHFFFAOYSA-N
Compound name
[7-[(4-fluorophenyl)methyl]-9-hydroxy-6-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N,N-dimethylsulfamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

445.11078 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.11806 203.3
[M+Na]+ 468.10000 213.1
[M-H]- 444.10350 208.9
[M+NH4]+ 463.14460 214.1
[M+K]+ 484.07394 208.6
[M+H-H2O]+ 428.10804 194.7
[M+HCOO]- 490.10898 215.0
[M+CH3COO]- 504.12463 233.4
[M+Na-2H]- 466.08545 204.2
[M]+ 445.11023 210.2
[M]- 445.11133 210.2
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