CID 25245165

Bisdiphosphoinositol tetrakisphosphate

Structural Information

Molecular Formula
C6H20O30P8
SMILES
[C@H]1([C@@H]([C@H]([C@@H]([C@H]([C@@H]1OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O
InChI
InChI=1S/C6H20O30P8/c7-37(8,9)29-1-2(30-38(10,11)12)4(32-40(16,17)18)6(34-44(27,28)36-42(22,23)24)5(3(1)31-39(13,14)15)33-43(25,26)35-41(19,20)21/h1-6H,(H,25,26)(H,27,28)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2+,3-,4-,5+,6+/m1/s1
InChIKey
GXPFHIDIIMSLOF-YORTWTKJSA-N
Compound name
[(1S,2S,3R,4R,5S,6R)-2-[hydroxy(phosphonooxy)phosphoryl]oxy-3,4,5,6-tetraphosphonooxycyclohexyl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

8
Patents

819.794 Da
Monoisotopic Mass

-12.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 820.80128 208.8
[M+Na]+ 842.78322 214.2
[M-H]- 818.78672 218.0
[M+NH4]+ 837.82782 210.9
[M+K]+ 858.75716 206.6
[M+H-H2O]+ 802.79126 202.2
[M+HCOO]- 864.79220 213.8
[M+CH3COO]- 878.80785 218.1
[M+Na-2H]- 840.76867 225.1
[M]+ 819.79345 178.2
[M]- 819.79455 178.2
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