CID 5743058

Chembl2262611

Structural Information

Molecular Formula
C20H15NO6
SMILES
C1OC2=C(O1)C=C3C(=C2)C=C(N3CC4=CC=CC=C4)/C(=C/C(=O)C(=O)O)/O
InChI
InChI=1S/C20H15NO6/c22-16(9-17(23)20(24)25)15-6-13-7-18-19(27-11-26-18)8-14(13)21(15)10-12-4-2-1-3-5-12/h1-9,22H,10-11H2,(H,24,25)/b16-9-
InChIKey
IJZDWIRTPRBFOP-SXGWCWSVSA-N
Compound name
(Z)-4-(5-benzyl-[1,3]dioxolo[4,5-f]indol-6-yl)-4-hydroxy-2-oxobut-3-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

365.08994 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.09722 182.2
[M+Na]+ 388.07916 189.6
[M-H]- 364.08266 189.1
[M+NH4]+ 383.12376 194.2
[M+K]+ 404.05310 187.6
[M+H-H2O]+ 348.08720 176.2
[M+HCOO]- 410.08814 198.0
[M+CH3COO]- 424.10379 192.5
[M+Na-2H]- 386.06461 182.7
[M]+ 365.08939 186.4
[M]- 365.09049 186.4
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.