CID 11954078

3-dehydro-l-gulonate 6-phosphate

Structural Information

Molecular Formula
C6H11O10P
SMILES
C([C@@H]([C@H](C(=O)[C@@H](C(=O)O)O)O)O)OP(=O)(O)O
InChI
InChI=1S/C6H11O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-3,5,7-8,10H,1H2,(H,11,12)(H2,13,14,15)/t2-,3+,5-/m0/s1
InChIKey
BDUIIKXSXFDPEC-LWKDLAHASA-N
Compound name
(2S,4R,5S)-2,4,5-trihydroxy-3-oxo-6-phosphonooxyhexanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4
Patents

274.00897 Da
Monoisotopic Mass

-3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.01625 152.6
[M+Na]+ 296.99819 155.4
[M-H]- 273.00169 143.2
[M+NH4]+ 292.04279 157.6
[M+K]+ 312.97213 157.1
[M+H-H2O]+ 257.00623 145.7
[M+HCOO]- 319.00717 159.8
[M+CH3COO]- 333.02282 184.0
[M+Na-2H]- 294.98364 149.3
[M]+ 274.00842 152.4
[M]- 274.00952 152.4
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