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

0
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 188.8
[M+Na]+ 404.11047 205.1
[M+NH4]+ 399.15507 196.2
[M+K]+ 420.08441 197.4
[M-H]- 380.11397 191.3
[M+Na-2H]- 402.09592 192.2
[M]+ 381.12070 192.0
[M]- 381.12180 192.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.