CID 3399025

17247-10-8

Structural Information

Molecular Formula
C22H20BrNO8
SMILES
CC12C=CC3=C(N1C(=C(C(=C2C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C=CC(=C3)Br
InChI
InChI=1S/C22H20BrNO8/c1-22-9-8-11-10-12(23)6-7-13(11)24(22)17(21(28)32-5)15(19(26)30-3)14(18(25)29-2)16(22)20(27)31-4/h6-10H,1-5H3
InChIKey
YYPDKBWJCVVLKU-UHFFFAOYSA-N
Compound name
tetramethyl 8-bromo-4a-methylbenzo[f]quinolizine-1,2,3,4-tetracarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

505.03723 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 506.04451 199.1
[M+Na]+ 528.02645 209.1
[M-H]- 504.02995 205.5
[M+NH4]+ 523.07105 212.2
[M+K]+ 544.00039 201.5
[M+H-H2O]+ 488.03449 197.4
[M+HCOO]- 550.03543 211.6
[M+CH3COO]- 564.05108 236.8
[M+Na-2H]- 526.01190 200.9
[M]+ 505.03668 226.3
[M]- 505.03778 226.3
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.