CID 177693149

A1cb9

Structural Information

Molecular Formula
C54H105NO13
SMILES
CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O
InChI
InChI=1S/C54H105NO13/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-46(59)55-42(43(58)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)41-65-53-51(64)49(62)52(45(40-57)67-53)68-54-50(63)48(61)47(60)44(39-56)66-54/h42-45,47-54,56-58,60-64H,3-41H2,1-2H3,(H,55,59)/t42-,43+,44+,45+,47-,48-,49+,50+,51+,52+,53+,54-/m0/s1
InChIKey
JRPWXSMBCYEJCN-DJSCMYBVSA-N
Compound name
N-[(2S,3R)-1-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctadecan-2-yl]tetracosanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

975.7586 Da
Monoisotopic Mass

14.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 976.76588 325.4
[M+Na]+ 998.74782 321.6
[M-H]- 974.75132 316.6
[M+NH4]+ 993.79242 319.7
[M+K]+ 1014.7218 327.5
[M+H-H2O]+ 958.75586 321.6
[M+HCOO]- 1020.7568 325.3
[M+CH3COO]- 1034.7725 324.3
[M+Na-2H]- 996.73327 339.8
[M]+ 975.75805 320.1
[M]- 975.75915 320.1
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.