CID 171119491

Cer(d18:1(4e)/30:0(2oh))

Structural Information

Molecular Formula
C48H95NO4
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCCCCC)O)O
InChI
InChI=1S/C48H95NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-47(52)48(53)49-45(44-50)46(51)42-40-38-36-34-32-30-16-14-12-10-8-6-4-2/h40,42,45-47,50-52H,3-39,41,43-44H2,1-2H3,(H,49,53)/b42-40+/t45-,46+,47?/m0/s1
InChIKey
VRNKMSDVHUWNPT-UFOKGCEXSA-N
Compound name
N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-2-hydroxytriacontanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

749.72614 Da
Monoisotopic Mass

19.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 750.73342 297.5
[M+Na]+ 772.71536 299.9
[M-H]- 748.71886 281.0
[M+NH4]+ 767.75996 294.4
[M+K]+ 788.68930 306.1
[M+H-H2O]+ 732.72340 293.2
[M+HCOO]- 794.72434 286.7
[M+CH3COO]- 808.73999 292.9
[M+Na-2H]- 770.70081 275.0
[M]+ 749.72559 291.9
[M]- 749.72669 291.9
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.