CID 135398116

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

Structural Information

Molecular Formula
C24H43O24P
SMILES
C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@H]2[C@H]([C@@H]([C@H](O[C@@H]2O[C@H]3[C@H]([C@@H]([C@H]([C@@H]([C@H]3OP(=O)(O)OC4[C@@H]([C@H](C([C@H]([C@H]4O)O)O)O)O)O)O)O)O)CO)O)O)O)O)O)O
InChI
InChI=1S/C24H43O24P/c25-1-3-5(27)7(29)18(40)23(43-3)46-22-13(35)6(28)4(2-26)44-24(22)45-20-16(38)11(33)12(34)17(39)21(20)48-49(41,42)47-19-14(36)9(31)8(30)10(32)15(19)37/h3-40H,1-2H2,(H,41,42)/t3-,4-,5-,6-,7+,8?,9-,10+,11-,12-,13+,14-,15-,16+,17+,18+,19?,20+,21-,22+,23-,24-/m1/s1
InChIKey
PMUCECFZOHGHSS-TZRHDMPKSA-N
Compound name
[(1R,2S,3S,4R,5R,6S)-2-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4,5,6-tetrahydroxycyclohexyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

746.1882 Da
Monoisotopic Mass

-10.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 747.19548 239.8
[M+Na]+ 769.17742 240.0
[M+NH4]+ 764.22202 239.9
[M+K]+ 785.15136 245.7
[M-H]- 745.18092 233.1
[M+Na-2H]- 767.16287 258.5
[M]+ 746.18765 238.0
[M]- 746.18875 238.0
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.