CID 126747

2c-methyl-d-erythritol 2,4-cyclodiphosphate

Structural Information

Molecular Formula
C5H12O9P2
SMILES
C[C@@]1([C@@H](COP(=O)(OP(=O)(O1)O)O)O)CO
InChI
InChI=1S/C5H12O9P2/c1-5(3-6)4(7)2-12-15(8,9)14-16(10,11)13-5/h4,6-7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-,5+/m1/s1
InChIKey
SFRQRNJMIIUYDI-UHNVWZDZSA-N
Compound name
(6S,7R)-2,4-dihydroxy-6-(hydroxymethyl)-6-methyl-2,4-dioxo-1,3,5,2lambda5,4lambda5-trioxadiphosphocan-7-ol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

23
References

347
Patents

277.99567 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.00295 168.1
[M+Na]+ 300.98489 173.3
[M-H]- 276.98839 167.8
[M+NH4]+ 296.02949 175.2
[M+K]+ 316.95883 175.5
[M+H-H2O]+ 260.99293 164.0
[M+HCOO]- 322.99387 178.2
[M+CH3COO]- 337.00952 223.9
[M+Na-2H]- 298.97034 167.4
[M]+ 277.99512 169.4
[M]- 277.99622 169.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe