CID 53377502

3gd

Structural Information

Molecular Formula
C52H101NO13
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=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/C52H101NO13/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-44(57)53-40(41(56)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2)39-63-51-49(62)47(60)50(43(38-55)65-51)66-52-48(61)46(59)45(58)42(37-54)64-52/h40-43,45-52,54-56,58-62H,3-39H2,1-2H3,(H,53,57)/t40-,41+,42+,43+,45-,46-,47+,48+,49+,50+,51+,52-/m0/s1
InChIKey
ZOHNYGABTXENBU-YYAQOZGWSA-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]docosanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

947.7273 Da
Monoisotopic Mass

12.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 948.73458 319.7
[M+Na]+ 970.71652 316.1
[M-H]- 946.72002 311.6
[M+NH4]+ 965.76112 313.9
[M+K]+ 986.69046 321.3
[M+H-H2O]+ 930.72456 316.0
[M+HCOO]- 992.72550 320.3
[M+CH3COO]- 1006.7412 319.5
[M+Na-2H]- 968.70197 334.3
[M]+ 947.72675 311.5
[M]- 947.72785 311.5
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.