CID 171119478

Cer(d18:1(4e)/22:0(3oh))

Structural Information

Molecular Formula
C40H79NO4
SMILES
CCCCCCCCCCCCCCCCCCC[C@H](CC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCCCCC)O)O
InChI
InChI=1S/C40H79NO4/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-37(43)35-40(45)41-38(36-42)39(44)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h32,34,37-39,42-44H,3-31,33,35-36H2,1-2H3,(H,41,45)/b34-32+/t37-,38+,39-/m1/s1
InChIKey
FYZBBQHALIJTMH-MTGQPPMKSA-N
Compound name
(3R)-N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-3-hydroxydocosanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

637.6009 Da
Monoisotopic Mass

14.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 638.60818 272.6
[M+Na]+ 660.59012 276.2
[M-H]- 636.59362 259.1
[M+NH4]+ 655.63472 269.5
[M+K]+ 676.56406 279.2
[M+H-H2O]+ 620.59816 269.0
[M+HCOO]- 682.59910 264.7
[M+CH3COO]- 696.61475 271.6
[M+Na-2H]- 658.57557 253.1
[M]+ 637.60035 266.7
[M]- 637.60145 266.7
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.