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,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

49
References

314
Patents

334.0665 Da
Monoisotopic Mass

-5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.073776 167.2
[M+Na]+ 357.055718 170.1
[M-H]- 333.059224 158.6
[M+NH4]+ 352.100323 175.6
[M+K]+ 373.029658 170.3
[M+H-H2O]+ 317.063760 160.1
[M+HCOO]- 379.064701 179.6
[M+CH3COO]- 393.080351 194.2
[M+Na-2H]- 355.041166 163.8
[M]+ 334.06595142 165.3
[M]- 334.06704858 165.3
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