CID 162422434

N-tetracosanoyl-3-oxosphinganine

Structural Information

Molecular Formula
C42H83NO3
SMILES
CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)CCCCCCCCCCCCCCC
InChI
InChI=1S/C42H83NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(46)43-40(39-44)41(45)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h40,44H,3-39H2,1-2H3,(H,43,46)/t40-/m0/s1
InChIKey
AOIWIVYVNRDQBB-FAIXQHPJSA-N
Compound name
N-[(2S)-1-hydroxy-3-oxooctadecan-2-yl]tetracosanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

649.63727 Da
Monoisotopic Mass

17.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 650.644546 280.2
[M+Na]+ 672.626488 285.6
[M-H]- 648.629994 264.5
[M+NH4]+ 667.671093 279.4
[M+K]+ 688.600428 288.9
[M+H-H2O]+ 632.634530 278.1
[M+HCOO]- 694.635471 277.3
[M+CH3COO]- 708.651121 279.9
[M+Na-2H]- 670.611936 261.1
[M]+ 649.63672142 276.8
[M]- 649.63781858 276.8
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.