CID 165368631

Neoechinulin b (anion)

Structural Information

Molecular Formula
C19H19N3O2
SMILES
CC(C)(C=C)C1=C(C2=CC=CC=C2N1)/C=C/3\C(=O)NC(=C)C(=O)N3
InChI
InChI=1S/C19H19N3O2/c1-5-19(3,4)16-13(12-8-6-7-9-14(12)21-16)10-15-18(24)20-11(2)17(23)22-15/h5-10,21H,1-2H2,3-4H3,(H,20,24)(H,22,23)/b15-10+
InChIKey
GVVVEKSVCAGUTP-XNTDXEJSSA-N
Compound name
(3E)-3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-6-methylidenepiperazine-2,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

321.14774 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.15502 179.3
[M+Na]+ 344.13696 190.9
[M-H]- 320.14046 180.5
[M+NH4]+ 339.18156 191.0
[M+K]+ 360.11090 180.7
[M+H-H2O]+ 304.14500 171.6
[M+HCOO]- 366.14594 194.9
[M+CH3COO]- 380.16159 201.5
[M+Na-2H]- 342.12241 181.6
[M]+ 321.14719 177.8
[M]- 321.14829 177.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.