PubChemLite - Nsc683759 (C28H32N4O15S)

Structural Information

Molecular Formula

SMILES

CC(=O)N(/N=C/C(C(C(C(COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)S(=O)(=O)C1=CC=C(C=C1)/C=C\2/C(=O)NC(=O)N2

InChI

InChI=1S/C28H32N4O15S/c1-14(33)32(48(41,42)21-9-7-20(8-10-21)11-22-27(39)31-28(40)30-22)29-12-23(44-16(3)35)25(46-18(5)37)26(47-19(6)38)24(45-17(4)36)13-43-15(2)34/h7-12,23-26H,13H2,1-6H3,(H2,30,31,39,40)/b22-11-,29-12+

InChIKey

RHVIYIJWFRQNAN-YSUMUWPESA-N

Compound name

[(6E)-6-[acetyl-[4-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]phenyl]sulfonylhydrazinylidene]-2,3,4,5-tetraacetyloxyhexyl] acetate

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]+	697.16578	222.6
[M+Na]+	719.14772	223.5
[M-H]-	695.15122	225.5
[M+NH4]+	714.19232	283.5
[M+K]+	735.12166	212.8
[M+H-H2O]+	679.15576	203.7
[M+HCOO]-	741.15670	256.8
[M+CH3COO]-	755.17235	274.5
[M+Na-2H]-	717.13317	242.7
[M]+	696.15795	248.7
[M]-	696.15905	248.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

697.16578

222.6

[M+Na]+

719.14772

223.5

[M-H]-

695.15122

225.5

[M+NH4]+

714.19232

283.5

[M+K]+

735.12166

212.8

[M+H-H2O]+

679.15576

203.7

[M+HCOO]-

741.15670

256.8

[M+CH3COO]-

755.17235

274.5

[M+Na-2H]-

717.13317

242.7

[M]+

696.15795

248.7

[M]-

696.15905

248.7

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

Nsc683759

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe