CID 356657

Chembl5181238

Structural Information

Molecular Formula
C20H14NO4
SMILES
C[N+]1=CC2=CC3=C(C=C2C4=C1C5=CC6=C(C=C5C=C4)OCO6)OCO3
InChI
InChI=1S/C20H14NO4/c1-21-8-12-5-17-18(24-10-23-17)6-14(12)13-3-2-11-4-16-19(25-9-22-16)7-15(11)20(13)21/h2-8H,9-10H2,1H3/q+1
InChIKey
IUMDBPMWPHHBDU-UHFFFAOYSA-N
Compound name
12-methyl-5,7,17,19-tetraoxa-12-azoniahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),9,11,14,16(20),21,23-nonaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

332.0923 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.09958 169.9
[M+Na]+ 355.08152 189.5
[M+NH4]+ 350.12612 181.5
[M+K]+ 371.05546 186.4
[M-H]- 331.08502 181.2
[M+Na-2H]- 353.06697 173.1
[M]+ 332.09175 176.8
[M]- 332.09285 176.8
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