CID 162422431

N-octanoyl-3-oxosphinganine

Structural Information

Molecular Formula
C26H51NO3
SMILES
CCCCCCCCCCCCCCCC(=O)[C@H](CO)NC(=O)CCCCCCC
InChI
InChI=1S/C26H51NO3/c1-3-5-7-9-10-11-12-13-14-15-16-18-19-21-25(29)24(23-28)27-26(30)22-20-17-8-6-4-2/h24,28H,3-23H2,1-2H3,(H,27,30)/t24-/m0/s1
InChIKey
URVYCCDCBZCAJG-DEOSSOPVSA-N
Compound name
N-[(2S)-1-hydroxy-3-oxooctadecan-2-yl]octanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

425.3869 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.39418 220.8
[M+Na]+ 448.37612 218.2
[M-H]- 424.37962 215.9
[M+NH4]+ 443.42072 225.2
[M+K]+ 464.35006 213.6
[M+H-H2O]+ 408.38416 212.2
[M+HCOO]- 470.38510 228.8
[M+CH3COO]- 484.40075 234.9
[M+Na-2H]- 446.36157 213.3
[M]+ 425.38635 223.1
[M]- 425.38745 223.1
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.