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 181.1
[M+Na]+ 445.07177 183.8
[M-H]- 421.07527 175.3
[M+NH4]+ 440.11637 180.7
[M+K]+ 461.04571 180.2
[M+H-H2O]+ 405.07981 168.8
[M+HCOO]- 467.08075 183.9
[M+CH3COO]- 481.09640 212.4
[M+Na-2H]- 443.05722 200.0
[M]+ 422.08200 173.1
[M]- 422.08310 173.1
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