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

literature stripe

Patent stripe

patents stripe