CID 284998

Oxopurpureine

Structural Information

Molecular Formula
C21H19NO6
SMILES
COC1=C(C=C2C(=C1)C3=C(C(=C(C4=C3C(=NC=C4)C2=O)OC)OC)OC)OC
InChI
InChI=1S/C21H19NO6/c1-24-13-8-11-12(9-14(13)25-2)18(23)17-15-10(6-7-22-17)19(26-3)21(28-5)20(27-4)16(11)15/h6-9H,1-5H3
InChIKey
AZTLZBDEFBJZQG-UHFFFAOYSA-N
Compound name
4,5,14,15,16-pentamethoxy-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

2
Patents

381.12125 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.12853 189.4
[M+Na]+ 404.11047 200.2
[M-H]- 380.11397 194.5
[M+NH4]+ 399.15507 203.6
[M+K]+ 420.08441 197.7
[M+H-H2O]+ 364.11851 179.6
[M+HCOO]- 426.11945 206.7
[M+CH3COO]- 440.13510 226.2
[M+Na-2H]- 402.09592 194.4
[M]+ 381.12070 201.0
[M]- 381.12180 201.0
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.