CID 162422426

N-hexadecanoyl-3-oxosphinganine

Structural Information

Molecular Formula
C34H67NO3
SMILES
CCCCCCCCCCCCCCCC(=O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCC
InChI
InChI=1S/C34H67NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32,36H,3-31H2,1-2H3,(H,35,38)/t32-/m0/s1
InChIKey
KOBCXJLOSVLMFJ-YTTGMZPUSA-N
Compound name
N-[(2S)-1-hydroxy-3-oxooctadecan-2-yl]hexadecanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

537.5121 Da
Monoisotopic Mass

13.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 538.519376 253.6
[M+Na]+ 560.501318 260.3
[M-H]- 536.504824 240.9
[M+NH4]+ 555.545923 253.0
[M+K]+ 576.475258 260.3
[M+H-H2O]+ 520.509360 252.4
[M+HCOO]- 582.510301 253.7
[M+CH3COO]- 596.525951 257.8
[M+Na-2H]- 558.486766 237.8
[M]+ 537.51155142 250.5
[M]- 537.51264858 250.5
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.