CID 494281

Nsc357681

Structural Information

Molecular Formula
C21H22NO6S
SMILES
C[N+]1=CC2=CC(=C(C=C2C3=C1C4=CC(=C(C=C4C3)OS(=O)(=O)C)OC)OC)OC
InChI
InChI=1S/C21H22NO6S/c1-22-11-13-8-17(25-2)18(26-3)9-14(13)16-6-12-7-20(28-29(5,23)24)19(27-4)10-15(12)21(16)22/h7-11H,6H2,1-5H3/q+1
InChIKey
CQGBTCWSUAMGJU-UHFFFAOYSA-N
Compound name
(2,3,8-trimethoxy-6-methyl-11H-indeno[1,2-c]isoquinolin-6-ium-9-yl) methanesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.1168 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.12408 199.3
[M+Na]+ 439.10602 210.0
[M-H]- 415.10952 205.7
[M+NH4]+ 434.15062 214.0
[M+K]+ 455.07996 201.3
[M+H-H2O]+ 399.11406 195.2
[M+HCOO]- 461.11500 212.6
[M+CH3COO]- 475.13065 219.2
[M+Na-2H]- 437.09147 205.5
[M]+ 416.11625 210.9
[M]- 416.11735 210.9
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.