CID 57349

Benzo(b)phenanthridinium, 7,12-bis(acetyloxy)-5,6-dimethyl-2,3,9,10-tetramethoxy-, perchlorate

Structural Information

Molecular Formula
C27H28NO8
SMILES
CC1=[N+](C2=C(C3=CC(=C(C=C3C(=C2C4=CC(=C(C=C14)OC)OC)OC(=O)C)OC)OC)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)27(36-15(3)30)19-12-23(34-8)22(33-7)11-18(19)26(24)35-14(2)29/h9-12H,1-8H3/q+1
InChIKey
FHGHFQXOKFCCOC-UHFFFAOYSA-N
Compound name
(7-acetyloxy-2,3,9,10-tetramethoxy-5,6-dimethylbenzo[b]phenanthridin-6-ium-12-yl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

494.1815 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.18878 217.9
[M+Na]+ 517.17072 235.6
[M+NH4]+ 512.21532 223.9
[M+K]+ 533.14466 229.8
[M-H]- 493.17422 221.4
[M+Na-2H]- 515.15617 221.0
[M]+ 494.18095 221.9
[M]- 494.18205 221.9
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.