PubChemLite - Brn 1060756 (C14H31N2O11PS3)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)OCCCN(CCCOS(=O)(=O)C)P1(=O)N(CCCO1)CCOS(=O)(=O)C

InChI

InChI=1S/C14H31N2O11PS3/c1-29(18,19)25-12-5-8-15(9-6-13-26-30(2,20)21)28(17)16(7-4-11-24-28)10-14-27-31(3,22)23/h4-14H2,1-3H3

InChIKey

PMIIWBLJAZFGAE-UHFFFAOYSA-N

Compound name

3-[[3-(2-methylsulfonyloxyethyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-2-yl]-(3-methylsulfonyloxypropyl)amino]propyl methanesulfonate

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]+	531.09004	202.7
[M+Na]+	553.07198	202.0
[M-H]-	529.07548	201.1
[M+NH4]+	548.11658	224.3
[M+K]+	569.04592	201.5
[M+H-H2O]+	513.08002	193.6
[M+HCOO]-	575.08096	238.2
[M+CH3COO]-	589.09661	236.5
[M+Na-2H]-	551.05743	210.7
[M]+	530.08221	212.2
[M]-	530.08331	212.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.09004

202.7

[M+Na]+

553.07198

202.0

[M-H]-

529.07548

201.1

[M+NH4]+

548.11658

224.3

[M+K]+

569.04592

201.5

[M+H-H2O]+

513.08002

193.6

[M+HCOO]-

575.08096

238.2

[M+CH3COO]-

589.09661

236.5

[M+Na-2H]-

551.05743

210.7

[M]+

530.08221

212.2

[M]-

530.08331

212.2

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

Brn 1060756

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe