CID 5459969

D-glucose 1,6-bisphosphate(4-)

Structural Information

Molecular Formula
C6H14O12P2
SMILES
C([C@H]([C@H]([C@@H]([C@H](C=O)OP(=O)(O)O)O)O)O)OP(=O)(O)O
InChI
InChI=1S/C6H14O12P2/c7-1-4(18-20(14,15)16)6(10)5(9)3(8)2-17-19(11,12)13/h1,3-6,8-10H,2H2,(H2,11,12,13)(H2,14,15,16)/t3-,4+,5-,6-/m1/s1
InChIKey
ZJHWKVNJCGZAFV-JGWLITMVSA-N
Compound name
[(2R,3S,4R,5R)-3,4,5-trihydroxy-1-oxo-6-phosphonooxyhexan-2-yl] dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

32
Patents

339.99606 Da
Monoisotopic Mass

-5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.00334 171.0
[M+Na]+ 362.98528 169.3
[M-H]- 338.98878 174.4
[M+NH4]+ 358.02988 170.3
[M+K]+ 378.95922 160.2
[M+H-H2O]+ 322.99332 151.6
[M+HCOO]- 384.99426 174.6
[M+CH3COO]- 399.00991 193.7
[M+Na-2H]- 360.97073 156.8
[M]+ 339.99551 165.1
[M]- 339.99661 165.1
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