CID 171119490

Cer(d18:1(4e)/29:0(3oh))

Structural Information

Molecular Formula
C47H93NO4
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCC[C@H](CC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCCCCC)O)O
InChI
InChI=1S/C47H93NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-30-32-34-36-38-40-44(50)42-47(52)48-45(43-49)46(51)41-39-37-35-33-31-28-16-14-12-10-8-6-4-2/h39,41,44-46,49-51H,3-38,40,42-43H2,1-2H3,(H,48,52)/b41-39+/t44-,45+,46-/m1/s1
InChIKey
UXAPWXCMIGHULV-LXVAINSUSA-N
Compound name
(3R)-N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-3-hydroxynonacosanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

735.71045 Da
Monoisotopic Mass

18.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 736.71773 294.5
[M+Na]+ 758.69967 297.0
[M-H]- 734.70317 278.4
[M+NH4]+ 753.74427 291.4
[M+K]+ 774.67361 302.9
[M+H-H2O]+ 718.70771 290.3
[M+HCOO]- 780.70865 284.0
[M+CH3COO]- 794.72430 290.3
[M+Na-2H]- 756.68512 272.3
[M]+ 735.70990 288.8
[M]- 735.71100 288.8
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.