CID 89190

Alpha-glutarate malaoxon

Structural Information

Molecular Formula
C13H25O7PS
SMILES
CCC(=O)OCCC(OC(=O)CC)SP(=O)(OCC)OCC
InChI
InChI=1S/C13H25O7PS/c1-5-11(14)17-10-9-13(20-12(15)6-2)22-21(16,18-7-3)19-8-4/h13H,5-10H2,1-4H3
InChIKey
MYTGTIDVVHQLFF-UHFFFAOYSA-N
Compound name
(3-diethoxyphosphorylsulfanyl-3-propanoyloxypropyl) propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

356.10587 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.11315 181.3
[M+Na]+ 379.09509 184.5
[M-H]- 355.09859 179.4
[M+NH4]+ 374.13969 200.6
[M+K]+ 395.06903 185.0
[M+H-H2O]+ 339.10313 172.4
[M+HCOO]- 401.10407 206.1
[M+CH3COO]- 415.11972 211.4
[M+Na-2H]- 377.08054 177.4
[M]+ 356.10532 194.0
[M]- 356.10642 194.0
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.