CID 101204035

(2r)-n-[(2s,3s,4r)-3,4-dihydroxy-14-methyl-1-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]-2-hydroxytetracosanamide

Structural Information

Molecular Formula
C47H93NO10
SMILES
CCCCCCCCCCCCCCCCCCCCCC[C@H](C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCCCCCCC(C)CC)O)O)O
InChI
InChI=1S/C47H93NO10/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-28-31-34-40(51)46(56)48-38(36-57-47-45(55)44(54)43(53)41(35-49)58-47)42(52)39(50)33-30-27-25-22-23-26-29-32-37(3)5-2/h37-45,47,49-55H,4-36H2,1-3H3,(H,48,56)/t37?,38-,39+,40+,41+,42-,43+,44-,45+,47+/m0/s1
InChIKey
YKFZPXKUBJGEOF-MZRDLPCRSA-N
Compound name
(2R)-N-[(2S,3S,4R)-3,4-dihydroxy-14-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]-2-hydroxytetracosanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

831.67993 Da
Monoisotopic Mass

13.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 832.68721 300.3
[M+Na]+ 854.66915 298.7
[M-H]- 830.67265 292.4
[M+NH4]+ 849.71375 297.2
[M+K]+ 870.64309 304.8
[M+H-H2O]+ 814.67719 296.4
[M+HCOO]- 876.67813 287.5
[M+CH3COO]- 890.69378 299.7
[M+Na-2H]- 852.65460 275.7
[M]+ 831.67938 293.6
[M]- 831.68048 293.6
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.