CID 786

P-(4-hydroxy-3-methyl-2-buten-1-yl) trihydrogen (diphosphate)

Structural Information

Molecular Formula
C5H12O8P2
SMILES
CC(=CCOP(=O)(O)OP(=O)(O)O)CO
InChI
InChI=1S/C5H12O8P2/c1-5(4-6)2-3-12-15(10,11)13-14(7,8)9/h2,6H,3-4H2,1H3,(H,10,11)(H2,7,8,9)
InChIKey
MDSIZRKJVDMQOQ-UHFFFAOYSA-N
Compound name
(4-hydroxy-3-methylbut-2-enyl) phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

141
References

1869
Patents

262.00073 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.00801 154.6
[M+Na]+ 284.98995 157.7
[M+NH4]+ 280.03455 160.6
[M+K]+ 300.96389 159.7
[M-H]- 260.99345 145.7
[M+Na-2H]- 282.97540 151.0
[M]+ 262.00018 151.5
[M]- 262.00128 151.5
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