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]+ 382.128526 189.4
[M+Na]+ 404.110468 200.2
[M-H]- 380.113974 194.5
[M+NH4]+ 399.155073 203.6
[M+K]+ 420.084408 197.7
[M+H-H2O]+ 364.118510 179.6
[M+HCOO]- 426.119451 206.7
[M+CH3COO]- 440.135101 226.2
[M+Na-2H]- 402.095916 194.4
[M]+ 381.12070142 201.0
[M]- 381.12179858 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

literature stripe

Patent stripe

patents stripe