CID 98048558

184294-01-7

Structural Information

Molecular Formula
C22H40N2O12
SMILES
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OCCCCCCN)CO)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)OC(=O)C)O)O
InChI
InChI=1S/C22H40N2O12/c1-11(27)24-15-20(16(29)13(9-25)34-21(15)32-8-6-4-3-5-7-23)36-22-18(31)17(30)19(33-12(2)28)14(10-26)35-22/h13-22,25-26,29-31H,3-10,23H2,1-2H3,(H,24,27)/t13-,14-,15-,16-,17-,18-,19+,20-,21-,22+/m1/s1
InChIKey
UIIYUPRPKDBAMI-QCSHCSNPSA-N
Compound name
[(2R,3R,4R,5R,6R)-6-[(2R,3R,4R,5S,6R)-3-acetamido-2-(6-aminohexoxy)-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

524.2581 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.26538 222.4
[M+Na]+ 547.24732 222.4
[M+NH4]+ 542.29192 229.0
[M+K]+ 563.22126 225.1
[M-H]- 523.25082 220.6
[M+Na-2H]- 545.23277 213.9
[M]+ 524.25755 220.5
[M]- 524.25865 220.5
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.