CID 122331

Inositol cyclic phosphate

Structural Information

Molecular Formula
C6H11O8P
SMILES
[C@@H]1([C@@H]([C@H]([C@H]2[C@@H]([C@@H]1O)OP(=O)(O2)O)O)O)O
InChI
InChI=1S/C6H11O8P/c7-1-2(8)4(10)6-5(3(1)9)13-15(11,12)14-6/h1-10H,(H,11,12)/t1-,2-,3+,4+,5-,6+/m0/s1
InChIKey
SXHMVNXROAUURW-FTYOSCRSSA-N
Compound name
(3aS,4R,5S,6S,7R,7aR)-2-hydroxy-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaphosphole-4,5,6,7-tetrol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

33
References

88
Patents

242.01915 Da
Monoisotopic Mass

-3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.026426 145.6
[M+Na]+ 265.008368 153.4
[M-H]- 241.011874 144.1
[M+NH4]+ 260.052973 162.6
[M+K]+ 280.982308 153.9
[M+H-H2O]+ 225.016410 140.9
[M+HCOO]- 287.017351 162.8
[M+CH3COO]- 301.033001 179.8
[M+Na-2H]- 262.993816 147.5
[M]+ 242.01860142 144.9
[M]- 242.01969858 144.9
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