CID 90656887

Neoechinulin a

Structural Information

Molecular Formula
C19H21N3O2
SMILES
C[C@H]1C(=O)N/C(=C/C2=C(NC3=CC=CC=C32)C(C)(C)C=C)/C(=O)N1
InChI
InChI=1S/C19H21N3O2/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/h5-11,21H,1H2,2-4H3,(H,20,24)(H,22,23)/b15-10+/t11-/m0/s1
InChIKey
MYRPIYZIAHOECW-KBVGCWLLSA-N
Compound name
(3S,6E)-3-methyl-6-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]piperazine-2,5-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

21
References

15
Patents

323.1634 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.17068 179.9
[M+Na]+ 346.15262 191.2
[M+NH4]+ 341.19722 184.5
[M+K]+ 362.12656 187.3
[M-H]- 322.15612 179.3
[M+Na-2H]- 344.13807 182.3
[M]+ 323.16285 181.0
[M]- 323.16395 181.0
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.