CID 5288154

4-hydroxy-3-methyl butyl diphosphate

Structural Information

Molecular Formula
C5H14O8P2
SMILES
C[C@@H](CCOP(=O)(O)OP(=O)(O)O)CO
InChI
InChI=1S/C5H14O8P2/c1-5(4-6)2-3-12-15(10,11)13-14(7,8)9/h5-6H,2-4H2,1H3,(H,10,11)(H2,7,8,9)/t5-/m0/s1
InChIKey
URURINNTPGGDIV-YFKPBYRVSA-N
Compound name
[(3S)-4-hydroxy-3-methylbutyl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

264.0164 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.02368 158.5
[M+Na]+ 287.00562 163.4
[M-H]- 263.00912 150.9
[M+NH4]+ 282.05022 154.8
[M+K]+ 302.97956 164.0
[M+H-H2O]+ 247.01366 149.8
[M+HCOO]- 309.01460 171.9
[M+CH3COO]- 323.03025 185.1
[M+Na-2H]- 284.99107 159.8
[M]+ 264.01585 162.9
[M]- 264.01695 162.9
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