CID 10159224

Bis(myo-inositol) 1,3'-phosphate

Structural Information

Molecular Formula
C12H23O14P
SMILES
[C@H]1([C@H](C([C@@H]([C@@H](C1O)O)O)OP(=O)(O)OC2[C@H]([C@H](C([C@H]([C@@H]2O)O)O)O)O)O)O
InChI
InChI=1S/C12H23O14P/c13-1-3(15)7(19)11(8(20)4(1)16)25-27(23,24)26-12-9(21)5(17)2(14)6(18)10(12)22/h1-22H,(H,23,24)/t1?,2?,3-,4+,5-,6+,7-,8-,9+,10+,11?,12?
InChIKey
FIIUDBCIQWHEHT-QHJSIRDLSA-N
Compound name
[(2S,3S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

422.08255 Da
Monoisotopic Mass

-7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.08983 183.8
[M+Na]+ 445.07177 184.0
[M+NH4]+ 440.11637 181.2
[M+K]+ 461.04571 191.0
[M-H]- 421.07527 175.5
[M+Na-2H]- 443.05722 200.1
[M]+ 422.08200 180.0
[M]- 422.08310 180.0
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

patents stripe