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,3S,5R,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 208.9
[M+Na]+ 607.12462 209.9
[M-H]- 583.12812 203.7
[M+NH4]+ 602.16922 208.2
[M+K]+ 623.09856 208.2
[M+H-H2O]+ 567.13266 200.0
[M+HCOO]- 629.13360 210.8
[M+CH3COO]- 643.14925 215.6
[M+Na-2H]- 605.11007 230.6
[M]+ 584.13485 199.0
[M]- 584.13595 199.0
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.