CID 135397997

2-o-(beta-d-mannosyl)-bis(myo-inositol) 1,3'-phosphate

Structural Information

Molecular Formula
C18H33O19P
SMILES
C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2OP(=O)(O)OC3[C@@H]([C@H](C([C@H]([C@H]3O)O)O)O)O)O)O)O)O)O)O)O)O
InChI
InChI=1S/C18H33O19P/c19-1-2-3(20)4(21)14(31)18(34-2)35-16-12(29)8(25)9(26)13(30)17(16)37-38(32,33)36-15-10(27)6(23)5(22)7(24)11(15)28/h2-31H,1H2,(H,32,33)/t2-,3-,4+,5?,6-,7+,8-,9-,10-,11-,12+,13+,14+,15?,16+,17-,18-/m1/s1
InChIKey
RQXSBVMUGIVOOA-BUBREWLGSA-N
Compound name
[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] [(1R,2S,3R,4R,5S,6S)-2,3,4,5-tetrahydroxy-6-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

584.1354 Da
Monoisotopic Mass

-9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.14268 213.7
[M+Na]+ 607.12462 214.1
[M+NH4]+ 602.16922 213.3
[M+K]+ 623.09856 218.6
[M-H]- 583.12812 206.0
[M+Na-2H]- 605.11007 229.3
[M]+ 584.13485 211.1
[M]- 584.13595 211.1
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.