PubChemLite - Tryprostatin b (C21H25N3O2)

Structural Information

Molecular Formula

SMILES

CC(=CCC1=C(C2=CC=CC=C2N1)C[C@H]3C(=O)N4CCC[C@H]4C(=O)N3)C

InChI

InChI=1S/C21H25N3O2/c1-13(2)9-10-17-15(14-6-3-4-7-16(14)22-17)12-18-21(26)24-11-5-8-19(24)20(25)23-18/h3-4,6-7,9,18-19,22H,5,8,10-12H2,1-2H3,(H,23,25)/t18-,19-/m0/s1

InChIKey

GLWYBXPXOSKQAW-OALUTQOASA-N

Compound name

(3S,8aS)-3-[[2-(3-methylbut-2-enyl)-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	187.5
[M+Na]+	374.18389	198.0
[M+NH4]+	369.22849	193.5
[M+K]+	390.15783	195.1
[M-H]-	350.18739	188.2
[M+Na-2H]-	372.16934	188.4
[M]+	351.19412	188.8
[M]-	351.19522	188.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

352.20195

187.5

[M+Na]+

374.18389

198.0

[M+NH4]+

369.22849

193.5

[M+K]+

390.15783

195.1

[M-H]-

350.18739

188.2

[M+Na-2H]-

372.16934

188.4

[M]+

351.19412

188.8

[M]-

351.19522

188.8

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

Tryprostatin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe