PubChemLite - Tryprostatin a (C22H27N3O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H27N3O3/c1-13(2)6-9-17-16(15-8-7-14(28-3)11-18(15)23-17)12-19-22(27)25-10-4-5-20(25)21(26)24-19/h6-8,11,19-20,23H,4-5,9-10,12H2,1-3H3,(H,24,26)/t19-,20-/m0/s1

InChIKey

XNRPVPHNDQHWLJ-PMACEKPBSA-N

Compound name

(3S,8aS)-3-[[6-methoxy-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]+	382.21251	195.1
[M+Na]+	404.19445	205.2
[M+NH4]+	399.23905	200.3
[M+K]+	420.16839	202.8
[M-H]-	380.19795	195.3
[M+Na-2H]-	402.17990	195.0
[M]+	381.20468	196.1
[M]-	381.20578	196.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

382.21251

195.1

[M+Na]+

404.19445

205.2

[M+NH4]+

399.23905

200.3

[M+K]+

420.16839

202.8

[M-H]-

380.19795

195.3

[M+Na-2H]-

402.17990

195.0

[M]+

381.20468

196.1

[M]-

381.20578

196.1

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

Tryprostatin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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