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 222.2
[M+Na]+ 547.24732 220.3
[M-H]- 523.25082 221.1
[M+NH4]+ 542.29192 221.0
[M+K]+ 563.22126 222.9
[M+H-H2O]+ 507.25536 213.2
[M+HCOO]- 569.25630 227.3
[M+CH3COO]- 583.27195 247.1
[M+Na-2H]- 545.23277 252.0
[M]+ 524.25755 223.4
[M]- 524.25865 223.4
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.