CID 134812526

N-2-hydroxyeicosanoyl-4,8-sphingadienine

Structural Information

Molecular Formula
C38H73NO4
SMILES
CCCCCCCCCCCCCCCCCC[C@H](C(=O)N[C@@H](CO)[C@@H](/C=C/CC/C=C\CCCCCCCCC)O)O
InChI
InChI=1S/C38H73NO4/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-37(42)38(43)39-35(34-40)36(41)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h22,24,30,32,35-37,40-42H,3-21,23,25-29,31,33-34H2,1-2H3,(H,39,43)/b24-22-,32-30+/t35-,36+,37+/m0/s1
InChIKey
VEFFHOUFMFSQDR-RFOHPWSISA-N
Compound name
(2R)-N-[(2S,3R,4E,8Z)-1,3-dihydroxyoctadeca-4,8-dien-2-yl]-2-hydroxyicosanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

607.55396 Da
Monoisotopic Mass

13.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 608.56124 263.4
[M+Na]+ 630.54318 268.0
[M-H]- 606.54668 251.5
[M+NH4]+ 625.58778 260.7
[M+K]+ 646.51712 269.7
[M+H-H2O]+ 590.55122 260.2
[M+HCOO]- 652.55216 257.2
[M+CH3COO]- 666.56781 264.9
[M+Na-2H]- 628.52863 245.4
[M]+ 607.55341 257.4
[M]- 607.55451 257.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.