CID 16741632

4-[[3-(4-hydroxy-5-oxo-2h-furan-3-carbonyl)-5-methoxy-indol-1-yl]methyl]benzonitrile

Structural Information

Molecular Formula
C22H16N2O5
SMILES
COC1=CC2=C(C=C1)N(C=C2/C(=C/3\COC(=O)C3=O)/O)CC4=CC=C(C=C4)C#N
InChI
InChI=1S/C22H16N2O5/c1-28-15-6-7-19-16(8-15)17(20(25)18-12-29-22(27)21(18)26)11-24(19)10-14-4-2-13(9-23)3-5-14/h2-8,11,25H,10,12H2,1H3/b20-18-
InChIKey
FREFGERLCIRDLA-ZZEZOPTASA-N
Compound name
4-[[3-[(Z)-(4,5-dioxooxolan-3-ylidene)-hydroxymethyl]-5-methoxyindol-1-yl]methyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

388.10593 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.11321 194.8
[M+Na]+ 411.09515 206.5
[M-H]- 387.09865 202.0
[M+NH4]+ 406.13975 205.7
[M+K]+ 427.06909 198.9
[M+H-H2O]+ 371.10319 180.4
[M+HCOO]- 433.10413 210.5
[M+CH3COO]- 447.11978 203.7
[M+Na-2H]- 409.08060 191.9
[M]+ 388.10538 192.9
[M]- 388.10648 192.9
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

No patent data available for this compound.