CID 44582816

9-ing-41

Structural Information

Molecular Formula
C22H13FN2O5
SMILES
CN1C=C(C2=CC3=C(C=C21)OCO3)C4=C(C(=O)NC4=O)C5=COC6=C5C=C(C=C6)F
InChI
InChI=1S/C22H13FN2O5/c1-25-7-13(11-5-17-18(6-15(11)25)30-9-29-17)19-20(22(27)24-21(19)26)14-8-28-16-3-2-10(23)4-12(14)16/h2-8H,9H2,1H3,(H,24,26,27)
InChIKey
FARXPFGGGGLENU-UHFFFAOYSA-N
Compound name
3-(5-fluoro-1-benzofuran-3-yl)-4-(5-methyl-[1,3]dioxolo[4,5-f]indol-7-yl)pyrrole-2,5-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

172
Patents

404.08084 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.08812 187.4
[M+Na]+ 427.07006 201.5
[M-H]- 403.07356 200.8
[M+NH4]+ 422.11466 201.7
[M+K]+ 443.04400 198.9
[M+H-H2O]+ 387.07810 184.1
[M+HCOO]- 449.07904 205.8
[M+CH3COO]- 463.09469 200.3
[M+Na-2H]- 425.05551 184.0
[M]+ 404.08029 195.8
[M]- 404.08139 195.8
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