CID 5743056

Chembl2262609

Structural Information

Molecular Formula
C15H13NO6
SMILES
CCN1C2=CC3=C(C=C2C=C1/C(=C/C(=O)C(=O)O)/O)OCO3
InChI
InChI=1S/C15H13NO6/c1-2-16-9-5-14-13(21-7-22-14)4-8(9)3-10(16)11(17)6-12(18)15(19)20/h3-6,17H,2,7H2,1H3,(H,19,20)/b11-6-
InChIKey
WPTFVEJBHVXXBH-WDZFZDKYSA-N
Compound name
(Z)-4-(5-ethyl-[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

303.07428 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.08156 166.3
[M+Na]+ 326.06350 174.8
[M-H]- 302.06700 170.0
[M+NH4]+ 321.10810 181.5
[M+K]+ 342.03744 173.9
[M+H-H2O]+ 286.07154 161.8
[M+HCOO]- 348.07248 182.4
[M+CH3COO]- 362.08813 199.0
[M+Na-2H]- 324.04895 167.6
[M]+ 303.07373 171.4
[M]- 303.07483 171.4
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.