CID 16072597

Chembl3622460

Structural Information

Molecular Formula
C22H22N4O6
SMILES
C1=C2C=C(NC2=CC(=C1O)O)C(=O)NCCCCNC(=O)C3=CC4=CC(=C(C=C4N3)O)O
InChI
InChI=1S/C22H22N4O6/c27-17-7-11-5-15(25-13(11)9-19(17)29)21(31)23-3-1-2-4-24-22(32)16-6-12-8-18(28)20(30)10-14(12)26-16/h5-10,25-30H,1-4H2,(H,23,31)(H,24,32)
InChIKey
TYRJRBAMVHMUTQ-UHFFFAOYSA-N
Compound name
N-[4-[(5,6-dihydroxy-1H-indole-2-carbonyl)amino]butyl]-5,6-dihydroxy-1H-indole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

438.15393 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.16121 196.8
[M+Na]+ 461.14315 203.1
[M-H]- 437.14665 197.6
[M+NH4]+ 456.18775 204.7
[M+K]+ 477.11709 197.3
[M+H-H2O]+ 421.15119 189.9
[M+HCOO]- 483.15213 212.0
[M+CH3COO]- 497.16778 223.9
[M+Na-2H]- 459.12860 197.2
[M]+ 438.15338 198.1
[M]- 438.15448 198.1
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.