CID 43635

10,11-dihydroxy-6-propylaporphinium iodide

Structural Information

Molecular Formula
C20H24NO2
SMILES
CCC[N+]1(CCC2=C3[C@@H]1CC4=C(C3=CC=C2)C(=C(C=C4)O)O)C
InChI
InChI=1S/C20H23NO2/c1-3-10-21(2)11-9-13-5-4-6-15-18(13)16(21)12-14-7-8-17(22)20(23)19(14)15/h4-8,16H,3,9-12H2,1-2H3,(H-,22,23)/p+1/t16-,21?/m0/s1
InChIKey
CHEFUWGXRQGZMD-BJQOMGFOSA-O
Compound name
(6aS)-6-methyl-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-10,11-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.1807 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.18798 175.5
[M+Na]+ 333.16992 183.0
[M-H]- 309.17342 176.9
[M+NH4]+ 328.21452 193.1
[M+K]+ 349.14386 170.9
[M+H-H2O]+ 293.17796 169.8
[M+HCOO]- 355.17890 186.5
[M+CH3COO]- 369.19455 200.0
[M+Na-2H]- 331.15537 183.0
[M]+ 310.18015 173.1
[M]- 310.18125 173.1
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.