CID 9996305

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-SAIXKJTDSA-N
Compound name
(3S,6Z)-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

16
Patents

323.1634 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.170676 182.3
[M+Na]+ 346.152618 190.6
[M-H]- 322.156124 182.3
[M+NH4]+ 341.197223 193.6
[M+K]+ 362.126558 181.7
[M+H-H2O]+ 306.160660 174.6
[M+HCOO]- 368.161601 193.5
[M+CH3COO]- 382.177251 203.0
[M+Na-2H]- 344.138066 181.8
[M]+ 323.16285142 177.3
[M]- 323.16394858 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.