CID 101680908

Chebi:145934

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[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O
InChI
InChI=1S/C24H43NO13/c1-13(28)25-17-19(31)22(38-24-21(33)20(32)18(30)14(11-26)36-24)15(12-27)37-23(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
GHFINFLCQVDPOQ-CYABAIRNSA-N
Compound name
methyl 9-[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,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

0
Patents

553.27344 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 554.280716 227.2
[M+Na]+ 576.262658 224.5
[M-H]- 552.266164 225.0
[M+NH4]+ 571.307263 227.7
[M+K]+ 592.236598 227.1
[M+H-H2O]+ 536.270700 218.3
[M+HCOO]- 598.271641 230.0
[M+CH3COO]- 612.287291 247.8
[M+Na-2H]- 574.248106 253.7
[M]+ 553.27289142 230.6
[M]- 553.27398858 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

No patent data available for this compound.