PubChemLite - 81877-65-8 (C20H30N4O9S4)

Structural Information

Molecular Formula

SMILES

C/C(=N/OC(=O)OS(=O)N(C)CC(COCC1=CC=CC=C1)N(C)S(=O)OC(=O)O/N=C(/C)\SC)/SC

InChI

InChI=1S/C20H30N4O9S4/c1-15(34-5)21-30-19(25)32-36(27)23(3)12-18(14-29-13-17-10-8-7-9-11-17)24(4)37(28)33-20(26)31-22-16(2)35-6/h7-11,18H,12-14H2,1-6H3/b21-15-,22-16-

InChIKey

GIOCPTZKJNHYJZ-BMJUYKDLSA-N

Compound name

methyl (1Z)-N-[methyl-[2-[methyl-[(Z)-1-methylsulfanylethylideneamino]oxycarbonyloxysulfinylamino]-3-phenylmethoxypropyl]sulfinamoyl]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]+	599.09682	236.4
[M+Na]+	621.07876	231.0
[M-H]-	597.08226	237.6
[M+NH4]+	616.12336	268.7
[M+K]+	637.05270	227.8
[M+H-H2O]+	581.08680	224.9
[M+HCOO]-	643.08774	235.4
[M+CH3COO]-	657.10339	261.8
[M+Na-2H]-	619.06421	236.9
[M]+	598.08899	244.2
[M]-	598.09009	244.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

599.09682

236.4

[M+Na]+

621.07876

231.0

[M-H]-

597.08226

237.6

[M+NH4]+

616.12336

268.7

[M+K]+

637.05270

227.8

[M+H-H2O]+

581.08680

224.9

[M+HCOO]-

643.08774

235.4

[M+CH3COO]-

657.10339

261.8

[M+Na-2H]-

619.06421

236.9

[M]+

598.08899

244.2

[M]-

598.09009

244.2

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

81877-65-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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