CID 59904

Benzo(c)phenanthridinium, 11,12-bis(acetyloxy)-5,6-dimethyl-2,3,8,9-tetramethoxy-, perchlorate

Structural Information

Molecular Formula
C27H28NO8
SMILES
CC1=[N+](C2=C(C3=CC(=C(C=C13)OC)OC)C(=C(C4=CC(=C(C=C42)OC)OC)OC(=O)C)OC(=O)C)C
InChI
InChI=1S/C27H28NO8/c1-13-16-9-20(31-5)21(32-6)10-17(16)24-25(28(13)4)18-11-22(33-7)23(34-8)12-19(18)26(35-14(2)29)27(24)36-15(3)30/h9-12H,1-8H3/q+1
InChIKey
DZUQTEFFMBJAPT-UHFFFAOYSA-N
Compound name
(11-acetyloxy-2,3,8,9-tetramethoxy-5,6-dimethylbenzo[c]phenanthridin-5-ium-12-yl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

494.1815 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.18878 222.6
[M+Na]+ 517.17072 232.4
[M-H]- 493.17422 228.9
[M+NH4]+ 512.21532 231.5
[M+K]+ 533.14466 225.8
[M+H-H2O]+ 477.17876 214.4
[M+HCOO]- 539.17970 238.1
[M+CH3COO]- 553.19535 241.2
[M+Na-2H]- 515.15617 225.2
[M]+ 494.18095 236.9
[M]- 494.18205 236.9
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.