CID 165941614

Rac-(4ar,7ar)-4,4-dioxo-hexahydro-2h-4lambda6-[1,4]oxathiino[2,3-c]pyrrole-7a-carboxylic acid hydrochloride

Structural Information

Molecular Formula

C₇H₁₁NO₅S

SMILES

C1CS(=O)(=O)[C@@H]2CNC[C@@]2(O1)C(=O)O

InChI

InChI=1S/C7H11NO5S/c9-6(10)7-4-8-3-5(7)14(11,12)2-1-13-7/h5,8H,1-4H2,(H,9,10)/t5-,7+/m1/s1

InChIKey

FPFCSAXITCLHSU-VDTYLAMSSA-N

Compound name

(4aR,7aR)-4,4-dioxo-2,3,4a,5,6,7-hexahydro-[1,4]oxathiino[2,3-c]pyrrole-7a-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 221.0358 Da
Monoisotopic Mass: -4.2
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]+	222.043076	141.3
[M+Na]+	244.025018	148.9
[M-H]-	220.028524	142.0
[M+NH4]+	239.069623	162.4
[M+K]+	259.998958	148.0
[M+H-H2O]+	204.033060	138.3
[M+HCOO]-	266.034001	151.6
[M+CH3COO]-	280.049651	175.3
[M+Na-2H]-	242.010466	146.2
[M]+	221.03525142	140.2
[M]-	221.03634858	140.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.