PubChemLite - Sobuzoxane (C22H34N4O10)

Structural Information

Molecular Formula

SMILES

CC(C)COC(=O)OCN1C(=O)CN(CC1=O)CCN2CC(=O)N(C(=O)C2)COC(=O)OCC(C)C

InChI

InChI=1S/C22H34N4O10/c1-15(2)11-33-21(31)35-13-25-17(27)7-23(8-18(25)28)5-6-24-9-19(29)26(20(30)10-24)14-36-22(32)34-12-16(3)4/h15-16H,5-14H2,1-4H3

InChIKey

OCOKWVBYZHBHLU-UHFFFAOYSA-N

Compound name

[4-[2-[4-(2-methylpropoxycarbonyloxymethyl)-3,5-dioxopiperazin-1-yl]ethyl]-2,6-dioxopiperazin-1-yl]methyl 2-methylpropyl carbonate

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]+	515.23478	212.0
[M+Na]+	537.21672	213.6
[M-H]-	513.22022	211.6
[M+NH4]+	532.26132	212.2
[M+K]+	553.19066	214.1
[M+H-H2O]+	497.22476	201.8
[M+HCOO]-	559.22570	218.9
[M+CH3COO]-	573.24135	244.5
[M+Na-2H]-	535.20217	204.6
[M]+	514.22695	217.4
[M]-	514.22805	217.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.23478

212.0

[M+Na]+

537.21672

213.6

[M-H]-

513.22022

211.6

[M+NH4]+

532.26132

212.2

[M+K]+

553.19066

214.1

[M+H-H2O]+

497.22476

201.8

[M+HCOO]-

559.22570

218.9

[M+CH3COO]-

573.24135

244.5

[M+Na-2H]-

535.20217

204.6

[M]+

514.22695

217.4

[M]-

514.22805

217.4

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

Sobuzoxane

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe