CID 101204029

(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-hydroxytricosanamide

Structural Information

Molecular Formula
C46H91NO10
SMILES
CCCCCCCCCCCCCCCCCCCCC[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/C46H91NO10/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-27-30-33-39(50)45(55)47-37(35-56-46-44(54)43(53)42(52)40(34-48)57-46)41(51)38(49)32-29-26-24-21-22-25-28-31-36(3)5-2/h36-44,46,48-54H,4-35H2,1-3H3,(H,47,55)/t36?,37-,38+,39+,40+,41-,42+,43-,44+,46+/m0/s1
InChIKey
NGFSKYAAPYZYAJ-PCUOWOAKSA-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-hydroxytricosanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

817.6643 Da
Monoisotopic Mass

12.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 818.67158 297.3
[M+Na]+ 840.65352 295.9
[M-H]- 816.65702 289.8
[M+NH4]+ 835.69812 294.2
[M+K]+ 856.62746 301.5
[M+H-H2O]+ 800.66156 293.4
[M+HCOO]- 862.66250 284.9
[M+CH3COO]- 876.67815 297.2
[M+Na-2H]- 838.63897 273.1
[M]+ 817.66375 290.4
[M]- 817.66485 290.4
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.