PubChemLite - Tardioxopiperazine a (C24H31N3O2)

Structural Information

Molecular Formula

SMILES

C[C@H]1C(=O)N[C@H](C(=O)N1)CC2=C(NC3=C2C=C(C=C3)CC=C(C)C)C(C)(C)C=C

InChI

InChI=1S/C24H31N3O2/c1-7-24(5,6)21-18(13-20-23(29)25-15(4)22(28)27-20)17-12-16(9-8-14(2)3)10-11-19(17)26-21/h7-8,10-12,15,20,26H,1,9,13H2,2-6H3,(H,25,29)(H,27,28)/t15-,20-/m0/s1

InChIKey

WXGWEFVOPYZZTA-YWZLYKJASA-N

Compound name

(3S,6S)-3-methyl-6-[[2-(2-methylbut-3-en-2-yl)-5-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]piperazine-2,5-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]+	394.24892	203.2
[M+Na]+	416.23086	209.8
[M-H]-	392.23436	202.8
[M+NH4]+	411.27546	211.8
[M+K]+	432.20480	200.6
[M+H-H2O]+	376.23890	195.2
[M+HCOO]-	438.23984	211.6
[M+CH3COO]-	452.25549	220.1
[M+Na-2H]-	414.21631	198.6
[M]+	393.24109	199.7
[M]-	393.24219	199.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

394.24892

203.2

[M+Na]+

416.23086

209.8

[M-H]-

392.23436

202.8

[M+NH4]+

411.27546

211.8

[M+K]+

432.20480

200.6

[M+H-H2O]+

376.23890

195.2

[M+HCOO]-

438.23984

211.6

[M+CH3COO]-

452.25549

220.1

[M+Na-2H]-

414.21631

198.6

[M]+

393.24109

199.7

[M]-

393.24219

199.7

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

Tardioxopiperazine a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe