CID 45480545

1-(sn-glycero-3-o-phosphonato)-1d-myo-inositol

Structural Information

Molecular Formula
C9H19O11P
SMILES
C([C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)O)O
InChI
InChI=1S/C9H19O11P/c10-1-3(11)2-19-21(17,18)20-9-7(15)5(13)4(12)6(14)8(9)16/h3-16H,1-2H2,(H,17,18)/t3-,4?,5-,6+,7-,8-,9?/m1/s1
InChIKey
BMVUIWJCUQSHLZ-YFZGBAIXSA-N
Compound name
[(2R)-2,3-dihydroxypropyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

49
References

360
Patents

334.0665 Da
Monoisotopic Mass

-5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.07378 168.0
[M+Na]+ 357.05572 169.7
[M+NH4]+ 352.10032 167.4
[M+K]+ 373.02966 174.0
[M-H]- 333.05922 159.6
[M+Na-2H]- 355.04117 161.8
[M]+ 334.06595 164.6
[M]- 334.06705 164.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe