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 182.3
[M+Na]+ 346.15262 190.6
[M-H]- 322.15612 182.3
[M+NH4]+ 341.19722 193.6
[M+K]+ 362.12656 181.7
[M+H-H2O]+ 306.16066 174.6
[M+HCOO]- 368.16160 193.5
[M+CH3COO]- 382.17725 203.0
[M+Na-2H]- 344.13807 181.8
[M]+ 323.16285 177.3
[M]- 323.16395 177.3
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.