PubChemLite - 81862-02-4 (C20H34N6O11S4)

Structural Information

Molecular Formula

SMILES

CN(C)C(=O)/C(=N/OC(=O)N(C)S(=O)OCC(COCC=C)OS(=O)N(C)C(=O)O/N=C(/C(=O)N(C)C)\SC)/SC

InChI

InChI=1S/C20H34N6O11S4/c1-10-11-33-12-14(37-41(32)26(7)20(30)36-22-16(39-9)18(28)24(4)5)13-34-40(31)25(6)19(29)35-21-15(38-8)17(27)23(2)3/h10,14H,1,11-13H2,2-9H3/b21-15-,22-16-

InChIKey

QDNJSWGOKUCNMG-BMJUYKDLSA-N

Compound name

methyl (1Z)-2-(dimethylamino)-N-[[2-[[(Z)-[2-(dimethylamino)-1-methylsulfanyl-2-oxoethylidene]amino]oxycarbonyl-methylsulfinamoyl]oxy-3-prop-2-enoxypropoxy]sulfinyl-methylcarbamoyl]oxy-2-oxoethanimidothioate

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]+	663.12408	261.8
[M+Na]+	685.10602	276.1
[M-H]-	661.10952	275.5
[M+NH4]+	680.15062	287.7
[M+K]+	701.07996	273.3
[M+H-H2O]+	645.11406	269.7
[M+HCOO]-	707.11500	248.2
[M+CH3COO]-	721.13065	279.4
[M+Na-2H]-	683.09147	257.4
[M]+	662.11625	263.3
[M]-	662.11735	263.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

663.12408

261.8

[M+Na]+

685.10602

276.1

[M-H]-

661.10952

275.5

[M+NH4]+

680.15062

287.7

[M+K]+

701.07996

273.3

[M+H-H2O]+

645.11406

269.7

[M+HCOO]-

707.11500

248.2

[M+CH3COO]-

721.13065

279.4

[M+Na-2H]-

683.09147

257.4

[M]+

662.11625

263.3

[M]-

662.11735

263.3

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

81862-02-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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