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]+ 329.113206 172.5
[M+Na]+ 351.095148 180.6
[M-H]- 327.098654 173.9
[M+NH4]+ 346.139753 184.6
[M+K]+ 367.069088 174.8
[M+H-H2O]+ 311.103190 165.7
[M+HCOO]- 373.104131 190.0
[M+CH3COO]- 387.119781 201.2
[M+Na-2H]- 349.080596 174.5
[M]+ 328.10538142 172.2
[M]- 328.10647858 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.