CID 68232

Maculine

Structural Information

Molecular Formula
C13H9NO4
SMILES
COC1=C2C=COC2=NC3=CC4=C(C=C31)OCO4
InChI
InChI=1S/C13H9NO4/c1-15-12-7-2-3-16-13(7)14-9-5-11-10(4-8(9)12)17-6-18-11/h2-5H,6H2,1H3
InChIKey
VPNYHHBCMOYPCJ-UHFFFAOYSA-N
Compound name
8-methoxy-4,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),2,5,7,9,11(15)-hexaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

42
Patents

243.05316 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.06044 146.1
[M+Na]+ 266.04238 158.7
[M-H]- 242.04588 154.5
[M+NH4]+ 261.08698 165.4
[M+K]+ 282.01632 158.9
[M+H-H2O]+ 226.05042 141.5
[M+HCOO]- 288.05136 166.9
[M+CH3COO]- 302.06701 161.3
[M+Na-2H]- 264.02783 154.9
[M]+ 243.05261 154.6
[M]- 243.05371 154.6
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.