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 237.3
[M+Na]+ 769.17742 237.3
[M-H]- 745.18092 233.4
[M+NH4]+ 764.22202 236.7
[M+K]+ 785.15136 237.1
[M+H-H2O]+ 729.18546 232.3
[M+HCOO]- 791.18640 238.7
[M+CH3COO]- 805.20205 242.7
[M+Na-2H]- 767.16287 262.0
[M]+ 746.18765 226.0
[M]- 746.18875 226.0
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.