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]+ 650.64455 280.2
[M+Na]+ 672.62649 285.6
[M-H]- 648.62999 264.5
[M+NH4]+ 667.67109 279.4
[M+K]+ 688.60043 288.9
[M+H-H2O]+ 632.63453 278.1
[M+HCOO]- 694.63547 277.3
[M+CH3COO]- 708.65112 279.9
[M+Na-2H]- 670.61194 261.1
[M]+ 649.63672 276.8
[M]- 649.63782 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.