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]+ 594.58198 267.1
[M+Na]+ 616.56392 273.1
[M-H]- 592.56742 252.9
[M+NH4]+ 611.60852 266.4
[M+K]+ 632.53786 274.8
[M+H-H2O]+ 576.57196 265.4
[M+HCOO]- 638.57290 265.7
[M+CH3COO]- 652.58855 268.9
[M+Na-2H]- 614.54937 249.6
[M]+ 593.57415 263.8
[M]- 593.57525 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.