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 211.3
[M+Na]+ 762.81692 214.9
[M+NH4]+ 757.86152 211.9
[M+K]+ 778.79086 215.7
[M-H]- 738.82042 205.9
[M+Na-2H]- 760.80237 209.4
[M]+ 739.82715 209.8
[M]- 739.82825 209.8
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.