CID 49792039

Mannosyldiinositol-1-phosphate

Structural Information

Molecular Formula
C18H34O22P2
SMILES
C([C@@H]1[C@H]([C@@H]([C@@H](C(O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@H]([C@H]2OP(=O)(O)O)O)O)O)O)O)O)O)OP(=O)(O)OC3[C@@H]([C@H](C([C@H]([C@H]3O)O)O)O)O
InChI
InChI=1S/C18H34O22P2/c19-3-2(1-36-42(34,35)40-15-10(26)6(22)5(21)7(23)11(15)27)37-18(14(30)4(3)20)38-16-12(28)8(24)9(25)13(29)17(16)39-41(31,32)33/h2-30H,1H2,(H,34,35)(H2,31,32,33)/t2-,3-,4+,5?,6-,7+,8-,9-,10-,11-,12+,13-,14+,15?,16-,17-,18?/m1/s1
InChIKey
DKHMHRQWWQWLAI-KTXRHDLJSA-N
Compound name
[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] [(2R,3S,4S,5S)-3,4,5-trihydroxy-6-[(1R,2S,3R,4R,5R,6R)-2,3,4,5-tetrahydroxy-6-phosphonooxycyclohexyl]oxyoxan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

664.1017 Da
Monoisotopic Mass

-10.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 665.10898 217.6
[M+Na]+ 687.09092 218.6
[M-H]- 663.09442 215.3
[M+NH4]+ 682.13552 217.2
[M+K]+ 703.06486 216.4
[M+H-H2O]+ 647.09896 209.3
[M+HCOO]- 709.09990 219.7
[M+CH3COO]- 723.11555 224.2
[M+Na-2H]- 685.07637 238.1
[M]+ 664.10115 202.9
[M]- 664.10225 202.9
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.