CID 165368658

Isoechinulin b anion

Structural Information

Molecular Formula
C24H27N3O2
SMILES
CC(=CCC1=CC2=C(C=C1)NC(=C2/C=C/3\C(=O)NC(=C)C(=O)N3)C(C)(C)C=C)C
InChI
InChI=1S/C24H27N3O2/c1-7-24(5,6)21-18(13-20-23(29)25-15(4)22(28)27-20)17-12-16(9-8-14(2)3)10-11-19(17)26-21/h7-8,10-13,26H,1,4,9H2,2-3,5-6H3,(H,25,29)(H,27,28)/b20-13+
InChIKey
YXEBXGSIECYEQC-DEDYPNTBSA-N
Compound name
(3E)-3-[[2-(2-methylbut-3-en-2-yl)-5-(3-methylbut-2-enyl)-1H-indol-3-yl]methylidene]-6-methylidenepiperazine-2,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

389.21033 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.21761 199.6
[M+Na]+ 412.19955 209.7
[M-H]- 388.20305 200.5
[M+NH4]+ 407.24415 208.7
[M+K]+ 428.17349 198.7
[M+H-H2O]+ 372.20759 191.6
[M+HCOO]- 434.20853 212.6
[M+CH3COO]- 448.22418 217.2
[M+Na-2H]- 410.18500 197.7
[M]+ 389.20978 198.9
[M]- 389.21088 198.9
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.