CID 17458

Piposulfan

Structural Information

Molecular Formula

C₁₂H₂₂N₂O₈S₂

SMILES

CS(=O)(=O)OCCC(=O)N1CCN(CC1)C(=O)CCOS(=O)(=O)C

InChI

InChI=1S/C12H22N2O8S2/c1-23(17,18)21-9-3-11(15)13-5-7-14(8-6-13)12(16)4-10-22-24(2,19)20/h3-10H2,1-2H3

InChIKey

NUKCGLDCWQXYOQ-UHFFFAOYSA-N

Compound name

[3-[4-(3-methylsulfonyloxypropanoyl)piperazin-1-yl]-3-oxopropyl] methanesulfonate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 2
References: 46660
Patents: 386.08176 Da
Monoisotopic Mass: -2.3
XlogP (predicted)

Profile

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]+	387.089036	182.6
[M+Na]+	409.070978	186.0
[M-H]-	385.074484	181.5
[M+NH4]+	404.115583	191.0
[M+K]+	425.044918	183.9
[M+H-H2O]+	369.079020	175.8
[M+HCOO]-	431.079961	186.4
[M+CH3COO]-	445.095611	209.2
[M+Na-2H]-	407.056426	183.3
[M]+	386.08121142	188.2
[M]-	386.08230858	188.2

Literature stripe

literature stripe

Patent stripe

patents stripe