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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.04308 141.3
[M+Na]+ 244.02502 148.9
[M-H]- 220.02852 142.0
[M+NH4]+ 239.06962 162.4
[M+K]+ 259.99896 148.0
[M+H-H2O]+ 204.03306 138.3
[M+HCOO]- 266.03400 151.6
[M+CH3COO]- 280.04965 175.3
[M+Na-2H]- 242.01047 146.2
[M]+ 221.03525 140.2
[M]- 221.03635 140.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.