CID 2826713

Krn 7000

Structural Information

Molecular Formula
C50H99NO9
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCC(=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](CCCCCCCCCCCCCC)O)O
InChI
InChI=1S/C50H99NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-45(54)51-42(41-59-50-49(58)48(57)47(56)44(40-52)60-50)46(55)43(53)38-36-34-32-30-28-16-14-12-10-8-6-4-2/h42-44,46-50,52-53,55-58H,3-41H2,1-2H3,(H,51,54)/t42-,43+,44+,46-,47-,48-,49+,50-/m0/s1
InChIKey
VQFKFAKEUMHBLV-BYSUZVQFSA-N
Compound name
N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]hexacosanamide
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

945
References

7441
Patents

857.732 Da
Monoisotopic Mass

16.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 858.73928 310.6
[M+Na]+ 880.72122 309.2
[M-H]- 856.72472 298.8
[M+NH4]+ 875.76582 306.1
[M+K]+ 896.69516 315.3
[M+H-H2O]+ 840.72926 306.4
[M+HCOO]- 902.73020 303.3
[M+CH3COO]- 916.74585 305.6
[M+Na-2H]- 878.70667 284.5
[M]+ 857.73145 304.4
[M]- 857.73255 304.4
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

patents stripe