CID 15235212

N-(docosanoyl)-4-hydroxyeicosasphinganine

Structural Information

Molecular Formula
C42H85NO4
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCCCCCCC)O)O
InChI
InChI=1S/C42H85NO4/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-41(46)43-39(38-44)42(47)40(45)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h39-40,42,44-45,47H,3-38H2,1-2H3,(H,43,46)/t39-,40+,42-/m0/s1
InChIKey
PVYQVQNWNVQYMD-LFVSMIGWSA-N
Compound name
N-[(2S,3S,4R)-1,3,4-trihydroxyicosan-2-yl]docosanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

667.6479 Da
Monoisotopic Mass

16.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 668.65518 281.8
[M+Na]+ 690.63712 284.5
[M-H]- 666.64062 266.7
[M+NH4]+ 685.68172 278.4
[M+K]+ 706.61106 288.7
[M+H-H2O]+ 650.64516 278.0
[M+HCOO]- 712.64610 272.3
[M+CH3COO]- 726.66175 278.1
[M+Na-2H]- 688.62257 260.9
[M]+ 667.64735 276.1
[M]- 667.64845 276.1
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

patents stripe