CID 135434954

Indirubin deriv. 8h

Structural Information

Molecular Formula
C18H13N3O3
SMILES
CC(=O)O/N=C/1\C2=CC=CC=C2N=C1C3=C(NC4=CC=CC=C43)O
InChI
InChI=1S/C18H13N3O3/c1-10(22)24-21-16-12-7-3-5-9-14(12)19-17(16)15-11-6-2-4-8-13(11)20-18(15)23/h2-9,20,23H,1H3/b21-16+
InChIKey
SPLHCOMFUFSNNE-LTGZKZEYSA-N
Compound name
[(E)-[2-(2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

319.0957 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.10298 171.4
[M+Na]+ 342.08492 181.9
[M-H]- 318.08842 178.0
[M+NH4]+ 337.12952 188.0
[M+K]+ 358.05886 176.3
[M+H-H2O]+ 302.09296 163.7
[M+HCOO]- 364.09390 193.9
[M+CH3COO]- 378.10955 183.4
[M+Na-2H]- 340.07037 175.1
[M]+ 319.09515 174.9
[M]- 319.09625 174.9
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

patents stripe