CID 440211

Inositol 3,4-bisphosphate

Structural Information

Molecular Formula
C6H14O12P2
SMILES
[C@@H]1([C@@H]([C@@H]([C@@H]([C@H]([C@@H]1O)OP(=O)(O)O)OP(=O)(O)O)O)O)O
InChI
InChI=1S/C6H14O12P2/c7-1-2(8)4(10)6(18-20(14,15)16)5(3(1)9)17-19(11,12)13/h1-10H,(H2,11,12,13)(H2,14,15,16)/t1-,2-,3-,4+,5-,6-/m0/s1
InChIKey
MCKAJXMRULSUKI-CNWJWELYSA-N
Compound name
[(1S,2R,3S,4S,5S,6S)-2,3,4,5-tetrahydroxy-6-phosphonooxycyclohexyl] dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

44
References

320
Patents

339.99606 Da
Monoisotopic Mass

-5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.00334 165.0
[M+Na]+ 362.98528 166.0
[M+NH4]+ 358.02988 171.5
[M+K]+ 378.95922 171.9
[M-H]- 338.98878 155.3
[M+Na-2H]- 360.97073 158.5
[M]+ 339.99551 161.0
[M]- 339.99661 161.0
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