CID 53380302

1,5-bis(diphospho)-1d-myo-inositol 3,4,6-trisphosphate

Structural Information

Molecular Formula
C6H19O27P7
SMILES
[C@H]1([C@@H]([C@H]([C@@H]([C@H]([C@@H]1OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O
InChI
InChI=1S/C6H19O27P7/c7-1-2(27-34(8,9)10)4(28-35(11,12)13)6(31-40(25,26)33-38(20,21)22)5(29-36(14,15)16)3(1)30-39(23,24)32-37(17,18)19/h1-7H,(H,23,24)(H,25,26)(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/t1-,2+,3-,4-,5+,6+/m1/s1
InChIKey
UILZAHJLPZIRKP-YORTWTKJSA-N
Compound name
[(1R,2R,3S,4R,5S,6S)-2-hydroxy-5-[hydroxy(phosphonooxy)phosphoryl]oxy-3,4,6-triphosphonooxycyclohexyl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

739.8277 Da
Monoisotopic Mass

-11.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 740.83498 198.1
[M+Na]+ 762.81692 203.0
[M-H]- 738.82042 205.4
[M+NH4]+ 757.86152 199.8
[M+K]+ 778.79086 195.7
[M+H-H2O]+ 722.82496 190.2
[M+HCOO]- 784.82590 202.9
[M+CH3COO]- 798.84155 257.7
[M+Na-2H]- 760.80237 212.5
[M]+ 739.82715 169.5
[M]- 739.82825 169.5
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.