CID 23425626

Neoechinulin b

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-GDNBJRDFSA-N
Compound name
(3Z)-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

3
References

23
Patents

321.14774 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.155016 179.3
[M+Na]+ 344.136958 190.9
[M-H]- 320.140464 180.5
[M+NH4]+ 339.181563 191.0
[M+K]+ 360.110898 180.7
[M+H-H2O]+ 304.145000 171.6
[M+HCOO]- 366.145941 194.9
[M+CH3COO]- 380.161591 201.5
[M+Na-2H]- 342.122406 181.6
[M]+ 321.14719142 177.8
[M]- 321.14828858 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.