CID 25271610

1d-myo-inositol 2-acetamido-2-deoxy-alpha-d-glucopyranoside 3-phosphate

Structural Information

Molecular Formula
C14H26NO14P
SMILES
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H]([C@H]2O)OP(=O)(O)O)O)O)O)CO)O)O
InChI
InChI=1S/C14H26NO14P/c1-3(17)15-5-7(19)6(18)4(2-16)27-14(5)28-12-9(21)8(20)10(22)13(11(12)23)29-30(24,25)26/h4-14,16,18-23H,2H2,1H3,(H,15,17)(H2,24,25,26)/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13-,14-/m1/s1
InChIKey
CHTTVMDQGBOCME-DNSWDBFXSA-N
Compound name
[(1R,2S,3S,4R,5R,6S)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4,5,6-tetrahydroxycyclohexyl] dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

463.1091 Da
Monoisotopic Mass

-6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.11638 195.0
[M+Na]+ 486.09832 196.1
[M-H]- 462.10182 189.8
[M+NH4]+ 481.14292 194.6
[M+K]+ 502.07226 193.9
[M+H-H2O]+ 446.10636 183.7
[M+HCOO]- 508.10730 197.5
[M+CH3COO]- 522.12295 225.9
[M+Na-2H]- 484.08377 216.4
[M]+ 463.10855 190.6
[M]- 463.10965 190.6
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.