CID 53481019

N-acetyl-d-glucosaminylphosphatidylinositol

Structural Information

Molecular Formula
C21H36NO18P
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]2OP(=O)(O)OCC(COC(=O)C)OC(=O)C)O)O)O)O)CO)O)O
InChI
InChI=1S/C21H36NO18P/c1-7(24)22-12-14(28)13(27)11(4-23)38-21(12)39-19-17(31)15(29)16(30)18(32)20(19)40-41(33,34)36-6-10(37-9(3)26)5-35-8(2)25/h10-21,23,27-32H,4-6H2,1-3H3,(H,22,24)(H,33,34)/t10?,11-,12-,13-,14-,15-,16-,17+,18-,19-,20-,21-/m1/s1
InChIKey
PURMXIZHPMUYNW-DDSODLQFSA-N
Compound name
[3-[[(1R,2R,3S,4R,5R,6R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydroxycyclohexyl]oxy-hydroxyphosphoryl]oxy-2-acetyloxypropyl] acetate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

6
Patents

621.167 Da
Monoisotopic Mass

-6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 622.17428 224.8
[M+Na]+ 644.15622 226.5
[M+NH4]+ 639.20082 225.6
[M+K]+ 660.13016 227.6
[M-H]- 620.15972 218.5
[M+Na-2H]- 642.14167 242.1
[M]+ 621.16645 223.5
[M]- 621.16755 223.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe