CID 21307795

Methyl 8-{[beta-d-galactosyl-(1->3)-n-acetyl-beta-d-glucosamyl]oxy}nonanoate

Structural Information

Molecular Formula
C24H43NO13
SMILES
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OCCCCCCCCC(=O)OC)CO)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O
InChI
InChI=1S/C24H43NO13/c1-13(28)25-17-22(38-24-21(33)20(32)18(30)14(11-26)37-24)19(31)15(12-27)36-23(17)35-10-8-6-4-3-5-7-9-16(29)34-2/h14-15,17-24,26-27,30-33H,3-12H2,1-2H3,(H,25,28)/t14-,15-,17-,18+,19-,20+,21-,22-,23-,24+/m1/s1
InChIKey
QCWPROARBPOGDI-CYABAIRNSA-N
Compound name
methyl 9-[(2R,3R,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxynonanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

553.27344 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 554.28072 227.2
[M+Na]+ 576.26266 224.5
[M-H]- 552.26616 225.0
[M+NH4]+ 571.30726 227.7
[M+K]+ 592.23660 227.1
[M+H-H2O]+ 536.27070 218.3
[M+HCOO]- 598.27164 230.0
[M+CH3COO]- 612.28729 247.8
[M+Na-2H]- 574.24811 253.7
[M]+ 553.27289 230.6
[M]- 553.27399 230.6
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