PubChemLite - 6-hydroxytryprostatin b (C21H25N3O3)

Structural Information

Molecular Formula

SMILES

CC(=CCC1=C(C2=C(N1)C=C(C=C2)O)C[C@H]3C(=O)N4CCC[C@H]4C(=O)N3)C

InChI

InChI=1S/C21H25N3O3/c1-12(2)5-8-16-15(14-7-6-13(25)10-17(14)22-16)11-18-21(27)24-9-3-4-19(24)20(26)23-18/h5-7,10,18-19,22,25H,3-4,8-9,11H2,1-2H3,(H,23,26)/t18-,19-/m0/s1

InChIKey

CBQDILZSSFDSDL-OALUTQOASA-N

Compound name

(3S,8aS)-3-[[6-hydroxy-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]+	368.19688	191.8
[M+Na]+	390.17882	198.8
[M-H]-	366.18232	192.7
[M+NH4]+	385.22342	203.9
[M+K]+	406.15276	190.9
[M+H-H2O]+	350.18686	184.2
[M+HCOO]-	412.18780	202.0
[M+CH3COO]-	426.20345	199.2
[M+Na-2H]-	388.16427	186.7
[M]+	367.18905	188.2
[M]-	367.19015	188.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

368.19688

191.8

[M+Na]+

390.17882

198.8

[M-H]-

366.18232

192.7

[M+NH4]+

385.22342

203.9

[M+K]+

406.15276

190.9

[M+H-H2O]+

350.18686

184.2

[M+HCOO]-

412.18780

202.0

[M+CH3COO]-

426.20345

199.2

[M+Na-2H]-

388.16427

186.7

[M]+

367.18905

188.2

[M]-

367.19015

188.2

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

6-hydroxytryprostatin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe