CID 124823

Heptulose-2-phosphate

Structural Information

Molecular Formula
C7H15O9P
SMILES
C[C@]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)OP(=O)(O)O
InChI
InChI=1S/C7H15O9P/c1-7(16-17(12,13)14)6(11)5(10)4(9)3(2-8)15-7/h3-6,8-11H,2H2,1H3,(H2,12,13,14)/t3-,4-,5+,6-,7-/m1/s1
InChIKey
QZBAZODTRUGOQS-XUUWZHRGSA-N
Compound name
[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methyloxan-2-yl] dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

21
Patents

274.04538 Da
Monoisotopic Mass

-3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.05266 155.7
[M+Na]+ 297.03460 161.6
[M-H]- 273.03810 151.0
[M+NH4]+ 292.07920 169.0
[M+K]+ 313.00854 162.2
[M+H-H2O]+ 257.04264 150.1
[M+HCOO]- 319.04358 171.6
[M+CH3COO]- 333.05923 184.0
[M+Na-2H]- 295.02005 157.8
[M]+ 274.04483 155.3
[M]- 274.04593 155.3
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