CID 441340

D-glycero-d-manno-heptose 1-phosphate

Structural Information

Molecular Formula
C7H15O10P
SMILES
C([C@H]([C@@H]1[C@H]([C@@H]([C@@H](C(O1)OP(=O)(O)O)O)O)O)O)O
InChI
InChI=1S/C7H15O10P/c8-1-2(9)6-4(11)3(10)5(12)7(16-6)17-18(13,14)15/h2-12H,1H2,(H2,13,14,15)/t2-,3+,4+,5+,6-,7?/m1/s1
InChIKey
KMEJCSKJXSBBAN-NNPWBXLPSA-N
Compound name
[(3S,4S,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

9
Patents

290.04028 Da
Monoisotopic Mass

-4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.04756 158.8
[M+Na]+ 313.02950 162.7
[M-H]- 289.03300 152.4
[M+NH4]+ 308.07410 168.4
[M+K]+ 329.00344 163.5
[M+H-H2O]+ 273.03754 151.7
[M+HCOO]- 335.03848 172.4
[M+CH3COO]- 349.05413 186.2
[M+Na-2H]- 311.01495 157.7
[M]+ 290.03973 156.8
[M]- 290.04083 156.8
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