Isoechinulin b (C24H27N3O2)

Structural Information

Molecular Formula

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-MOSHPQCFSA-N

Compound name

(3Z)-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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	390.217606	199.6
[M+Na]+	412.199548	209.7
[M-H]-	388.203054	200.5
[M+NH4]+	407.244153	208.7
[M+K]+	428.173488	198.7
[M+H-H2O]+	372.207590	191.6
[M+HCOO]-	434.208531	212.6
[M+CH3COO]-	448.224181	217.2
[M+Na-2H]-	410.184996	197.7
[M]+	389.20978142	198.9
[M]-	389.21087858	198.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

390.217606

199.6

[M+Na]+

412.199548

209.7

[M-H]-

388.203054

200.5

[M+NH4]+

407.244153

208.7

[M+K]+

428.173488

198.7

[M+H-H2O]+

372.207590

191.6

[M+HCOO]-

434.208531

212.6

[M+CH3COO]-

448.224181

217.2

[M+Na-2H]-

410.184996

197.7

[M]+

389.20978142

198.9

[M]-

389.21087858

198.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Isoechinulin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe