PubChemLite - N,n''-tris((1,2,3-propyltrioxy)sulfinyl)tris(s-methyl n-((methylcarbamoyl)oxy)thioacetimidate) (C18H32N6O12S6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C18H32N6O12S6/c1-12(37-7)19-31-16(25)34-40(28)22(4)10-15(24(6)42(30)36-18(27)33-21-14(3)39-9)11-23(5)41(29)35-17(26)32-20-13(2)38-8/h15H,10-11H2,1-9H3/b19-12-,20-13-,21-14-

InChIKey

KZRXUZQPGVQWKT-PHDNWEKDSA-N

Compound name

methyl (1Z)-N-[2,3-bis[methyl-[(Z)-1-methylsulfanylethylideneamino]oxycarbonyloxysulfinylamino]propyl-methylsulfinamoyl]oxycarbonyloxyethanimidothioate

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]+	717.04748	258.2
[M+Na]+	739.02942	266.5
[M-H]-	715.03292	265.1
[M+NH4]+	734.07402	279.3
[M+K]+	755.00336	266.4
[M+H-H2O]+	699.03746	265.1
[M+HCOO]-	761.03840	245.3
[M+CH3COO]-	775.05405	277.7
[M+Na-2H]-	737.01487	254.4
[M]+	716.03965	261.9
[M]-	716.04075	261.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

717.04748

258.2

[M+Na]+

739.02942

266.5

[M-H]-

715.03292

265.1

[M+NH4]+

734.07402

279.3

[M+K]+

755.00336

266.4

[M+H-H2O]+

699.03746

265.1

[M+HCOO]-

761.03840

245.3

[M+CH3COO]-

775.05405

277.7

[M+Na-2H]-

737.01487

254.4

[M]+

716.03965

261.9

[M]-

716.04075

261.9

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

N,n''-tris((1,2,3-propyltrioxy)sulfinyl)tris(s-methyl n-((methylcarbamoyl)oxy)thioacetimidate)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe