CID 4369556

3-deoxy-alpha-d-manno-2-octulosonate-8-phosphate(3-)

Structural Information

Molecular Formula
C8H15O11P
SMILES
C1[C@H]([C@H]([C@H](O[C@]1(C(=O)O)O)[C@@H](COP(=O)(O)O)O)O)O
InChI
InChI=1S/C8H15O11P/c9-3-1-8(14,7(12)13)19-6(5(3)11)4(10)2-18-20(15,16)17/h3-6,9-11,14H,1-2H2,(H,12,13)(H2,15,16,17)/t3-,4-,5-,6-,8-/m1/s1
InChIKey
IZZNRKJLBIYBJN-HXUQBWEZSA-N
Compound name
(2R,4R,5R,6R)-2,4,5-trihydroxy-6-[(1R)-1-hydroxy-2-phosphonooxyethyl]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

4
Patents

318.0352 Da
Monoisotopic Mass

-3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.04248 162.4
[M+Na]+ 341.02442 165.7
[M-H]- 317.02792 155.7
[M+NH4]+ 336.06902 172.3
[M+K]+ 356.99836 167.6
[M+H-H2O]+ 301.03246 156.5
[M+HCOO]- 363.03340 175.1
[M+CH3COO]- 377.04905 190.2
[M+Na-2H]- 339.00987 162.8
[M]+ 318.03465 161.1
[M]- 318.03575 161.1
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