CID 121920

D-myo-inositol 3,4,5,6-tetrakisphosphate

Structural Information

Molecular Formula
C6H16O18P4
SMILES
[C@H]1([C@@H]([C@@H]([C@H]([C@@H]([C@H]1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O)O
InChI
InChI=1S/C6H16O18P4/c7-1-2(8)4(22-26(12,13)14)6(24-28(18,19)20)5(23-27(15,16)17)3(1)21-25(9,10)11/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2+,3-,4-,5+,6+/m0/s1
InChIKey
MRVYFOANPDTYBY-UZAAGFTCSA-N
Compound name
[(1S,2R,3S,4S,5R,6R)-2,3-dihydroxy-4,5,6-triphosphonooxycyclohexyl] dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

45
References

872
Patents

499.9287 Da
Monoisotopic Mass

-8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.93598 183.4
[M+Na]+ 522.91792 185.8
[M+NH4]+ 517.96252 183.1
[M+K]+ 538.89186 186.6
[M-H]- 498.92142 175.8
[M+Na-2H]- 520.90337 187.2
[M]+ 499.92815 180.6
[M]- 499.92925 180.6
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