CID 86290098

Cer(d18:1(4e)/26:0(2oh))

Structural Information

Molecular Formula
C44H87NO4
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCCCCC)O)O
InChI
InChI=1S/C44H87NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-43(48)44(49)45-41(40-46)42(47)38-36-34-32-30-28-26-16-14-12-10-8-6-4-2/h36,38,41-43,46-48H,3-35,37,39-40H2,1-2H3,(H,45,49)/b38-36+/t41-,42+,43?/m0/s1
InChIKey
GPDLYLZQDLYUMP-BIGGLABRSA-N
Compound name
N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-2-hydroxyhexacosanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

693.6635 Da
Monoisotopic Mass

17.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 694.67078 285.2
[M+Na]+ 716.65272 288.2
[M-H]- 692.65622 270.2
[M+NH4]+ 711.69732 282.2
[M+K]+ 732.62666 292.9
[M+H-H2O]+ 676.66076 281.3
[M+HCOO]- 738.66170 275.9
[M+CH3COO]- 752.67735 282.3
[M+Na-2H]- 714.63817 264.2
[M]+ 693.66295 279.4
[M]- 693.66405 279.4
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.