CID 11822566

Anhydropisatin

Structural Information

Molecular Formula
C17H12O5
SMILES
COC1=CC2=C(C=C1)C3=C(CO2)C4=CC5=C(C=C4O3)OCO5
InChI
InChI=1S/C17H12O5/c1-18-9-2-3-10-13(4-9)19-7-12-11-5-15-16(21-8-20-15)6-14(11)22-17(10)12/h2-6H,7-8H2,1H3
InChIKey
XWTCRKNSJARUIU-UHFFFAOYSA-N
Compound name
16-methoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

296.06848 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.07576 160.5
[M+Na]+ 319.05770 176.3
[M+NH4]+ 314.10230 170.6
[M+K]+ 335.03164 173.9
[M-H]- 295.06120 169.3
[M+Na-2H]- 317.04315 162.7
[M]+ 296.06793 165.6
[M]- 296.06903 165.6
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