PubChemLite - Deoxybrevianamide e (C21H25N3O2)

Structural Information

Molecular Formula

SMILES

CC(C)(C=C)C1=C(C2=CC=CC=C2N1)C[C@H]3C(=O)N4CCC[C@H]4C(=O)N3

InChI

InChI=1S/C21H25N3O2/c1-4-21(2,3)18-14(13-8-5-6-9-15(13)22-18)12-16-20(26)24-11-7-10-17(24)19(25)23-16/h4-6,8-9,16-17,22H,1,7,10-12H2,2-3H3,(H,23,25)/t16-,17-/m0/s1

InChIKey

KUGNSEAHJVSMAJ-IRXDYDNUSA-N

Compound name

(3S,8aS)-3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[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]+	352.20195	190.0
[M+Na]+	374.18389	197.4
[M-H]-	350.18739	192.1
[M+NH4]+	369.22849	203.4
[M+K]+	390.15783	189.6
[M+H-H2O]+	334.19193	182.3
[M+HCOO]-	396.19287	200.9
[M+CH3COO]-	410.20852	198.1
[M+Na-2H]-	372.16934	187.8
[M]+	351.19412	186.5
[M]-	351.19522	186.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

352.20195

190.0

[M+Na]+

374.18389

197.4

[M-H]-

350.18739

192.1

[M+NH4]+

369.22849

203.4

[M+K]+

390.15783

189.6

[M+H-H2O]+

334.19193

182.3

[M+HCOO]-

396.19287

200.9

[M+CH3COO]-

410.20852

198.1

[M+Na-2H]-

372.16934

187.8

[M]+

351.19412

186.5

[M]-

351.19522

186.5

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

Deoxybrevianamide e

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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