CID 53477671

5-triphospho-1d-myo-inositol 1,2,3,4,6-pentakisphosphate

Structural Information

Molecular Formula
C6H20O30P8
SMILES
[C@H]1([C@H](C([C@H]([C@@H](C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)OP(=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(5(33-41(19,20)21)3(1)31-39(13,14)15)34-43(25,26)36-44(27,28)35-42(22,23)24/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?
InChIKey
AVVJNZFEIAPLHF-UYSNGIAKSA-N
Compound name
[hydroxy-[(2S,3R,5S,6R)-2,3,4,5,6-pentaphosphonooxycyclohexyl]oxyphosphoryl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.