CID 90658584

Octose 1,8-bisphosphate

Structural Information

Molecular Formula
C8H18O14P2
SMILES
C([C@H]([C@H](C1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)O)O)OP(=O)(O)O
InChI
InChI=1S/C8H18O14P2/c9-2(1-20-23(14,15)16)3(10)7-5(12)4(11)6(13)8(21-7)22-24(17,18)19/h2-13H,1H2,(H2,14,15,16)(H2,17,18,19)/t2-,3-,4+,5+,6-,7?,8-/m1/s1
InChIKey
WOBAQQGZCMXPPG-DYFRRQRXSA-N
Compound name
[(2R,3R,4S,5S)-6-[(1R,2R)-1,2-dihydroxy-3-phosphonooxypropyl]-3,4,5-trihydroxyoxan-2-yl] dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

400.01718 Da
Monoisotopic Mass

-6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.02446 179.4
[M+Na]+ 423.00640 175.6
[M-H]- 399.00990 182.8
[M+NH4]+ 418.05100 174.0
[M+K]+ 438.98034 165.5
[M+H-H2O]+ 383.01444 168.0
[M+HCOO]- 445.01538 192.7
[M+CH3COO]- 459.03103 204.9
[M+Na-2H]- 420.99185 190.6
[M]+ 400.01663 172.1
[M]- 400.01773 172.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.