PubChemLite - 6-hydroxydeoxybrevianamide e (C21H25N3O3)

Structural Information

Molecular Formula

SMILES

CC(C)(C=C)C1=C(C2=C(N1)C=C(C=C2)O)C[C@H]3C(=O)N4CCC[C@H]4C(=O)N3

InChI

InChI=1S/C21H25N3O3/c1-4-21(2,3)18-14(13-8-7-12(25)10-15(13)22-18)11-16-20(27)24-9-5-6-17(24)19(26)23-16/h4,7-8,10,16-17,22,25H,1,5-6,9,11H2,2-3H3,(H,23,26)/t16-,17-/m0/s1

InChIKey

DHOZDQLRUFUUQZ-IRXDYDNUSA-N

Compound name

(3S,8aS)-3-[[6-hydroxy-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]+	368.19688	193.3
[M+Na]+	390.17882	200.8
[M-H]-	366.18232	194.4
[M+NH4]+	385.22342	205.5
[M+K]+	406.15276	193.1
[M+H-H2O]+	350.18686	186.3
[M+HCOO]-	412.18780	202.8
[M+CH3COO]-	426.20345	212.3
[M+Na-2H]-	388.16427	190.4
[M]+	367.18905	189.9
[M]-	367.19015	189.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

368.19688

193.3

[M+Na]+

390.17882

200.8

[M-H]-

366.18232

194.4

[M+NH4]+

385.22342

205.5

[M+K]+

406.15276

193.1

[M+H-H2O]+

350.18686

186.3

[M+HCOO]-

412.18780

202.8

[M+CH3COO]-

426.20345

212.3

[M+Na-2H]-

388.16427

190.4

[M]+

367.18905

189.9

[M]-

367.19015

189.9

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

6-hydroxydeoxybrevianamide e

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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