PubChemLite - Brevianamide u (C21H23N3O4)

Structural Information

Molecular Formula

SMILES

CC(C)(C=C)C1=C(C2=CC=CC=C2N1)/C=C\3/C(=O)N4CCC(C4(C(=O)N3)O)O

InChI

InChI=1S/C21H23N3O4/c1-4-20(2,3)17-13(12-7-5-6-8-14(12)22-17)11-15-18(26)24-10-9-16(25)21(24,28)19(27)23-15/h4-8,11,16,22,25,28H,1,9-10H2,2-3H3,(H,23,27)/b15-11-

InChIKey

LCBNOKFBMBJQFX-PTNGSMBKSA-N

Compound name

(3Z)-8,8a-dihydroxy-3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-1,4-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]+	382.17613	195.0
[M+Na]+	404.15807	203.3
[M-H]-	380.16157	195.2
[M+NH4]+	399.20267	208.0
[M+K]+	420.13201	195.2
[M+H-H2O]+	364.16611	188.9
[M+HCOO]-	426.16705	203.4
[M+CH3COO]-	440.18270	210.8
[M+Na-2H]-	402.14352	193.6
[M]+	381.16830	191.0
[M]-	381.16940	191.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

382.17613

195.0

[M+Na]+

404.15807

203.3

[M-H]-

380.16157

195.2

[M+NH4]+

399.20267

208.0

[M+K]+

420.13201

195.2

[M+H-H2O]+

364.16611

188.9

[M+HCOO]-

426.16705

203.4

[M+CH3COO]-

440.18270

210.8

[M+Na-2H]-

402.14352

193.6

[M]+

381.16830

191.0

[M]-

381.16940

191.0

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

Brevianamide u

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe