CID 5743054

Chembl2262607

Structural Information

Molecular Formula
C14H11NO6
SMILES
CN1C2=CC3=C(C=C2C=C1/C(=C/C(=O)C(=O)O)/O)OCO3
InChI
InChI=1S/C14H11NO6/c1-15-8-4-13-12(20-6-21-13)3-7(8)2-9(15)10(16)5-11(17)14(18)19/h2-5,16H,6H2,1H3,(H,18,19)/b10-5-
InChIKey
INWHRXUXJPMAGH-YHYXMXQVSA-N
Compound name
(Z)-4-hydroxy-4-(5-methyl-[1,3]dioxolo[4,5-f]indol-6-yl)-2-oxobut-3-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

289.05862 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.06590 161.5
[M+Na]+ 312.04784 170.4
[M-H]- 288.05134 165.4
[M+NH4]+ 307.09244 177.3
[M+K]+ 328.02178 169.7
[M+H-H2O]+ 272.05588 157.1
[M+HCOO]- 334.05682 178.0
[M+CH3COO]- 348.07247 196.1
[M+Na-2H]- 310.03329 163.3
[M]+ 289.05807 166.2
[M]- 289.05917 166.2
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.