CID 162422432

N-eicosanoyl-3-oxosphinganine

Structural Information

Molecular Formula
C38H75NO3
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)CCCCCCCCCCCCCCC
InChI
InChI=1S/C38H75NO3/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-38(42)39-36(35-40)37(41)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h36,40H,3-35H2,1-2H3,(H,39,42)/t36-/m0/s1
InChIKey
HQZDACGDHBRUFJ-BHVANESWSA-N
Compound name
N-[(2S)-1-hydroxy-3-oxooctadecan-2-yl]icosanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

593.5747 Da
Monoisotopic Mass

15.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 594.581976 267.1
[M+Na]+ 616.563918 273.1
[M-H]- 592.567424 252.9
[M+NH4]+ 611.608523 266.4
[M+K]+ 632.537858 274.8
[M+H-H2O]+ 576.571960 265.4
[M+HCOO]- 638.572901 265.7
[M+CH3COO]- 652.588551 268.9
[M+Na-2H]- 614.549366 249.6
[M]+ 593.57415142 263.8
[M]- 593.57524858 263.8
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

No patent data available for this compound.