CID 16072595

Chembl2070214

Structural Information

Molecular Formula
C17H16N2O5
SMILES
C1=CC(=C(C=C1CCNC(=O)C2=CC3=CC(=C(C=C3N2)O)O)O)O
InChI
InChI=1S/C17H16N2O5/c20-13-2-1-9(5-14(13)21)3-4-18-17(24)12-6-10-7-15(22)16(23)8-11(10)19-12/h1-2,5-8,19-23H,3-4H2,(H,18,24)
InChIKey
TUBOBKVJOSIWIU-UHFFFAOYSA-N
Compound name
N-[2-(3,4-dihydroxyphenyl)ethyl]-5,6-dihydroxy-1H-indole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

328.10593 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.11321 172.5
[M+Na]+ 351.09515 180.6
[M-H]- 327.09865 173.9
[M+NH4]+ 346.13975 184.6
[M+K]+ 367.06909 174.8
[M+H-H2O]+ 311.10319 165.7
[M+HCOO]- 373.10413 190.0
[M+CH3COO]- 387.11978 201.2
[M+Na-2H]- 349.08060 174.5
[M]+ 328.10538 172.2
[M]- 328.10648 172.2
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.