CID 171119574

Cer(t18:1(6oh)/28:0(2oh))

Structural Information

Molecular Formula
C46H91NO5
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO)[C@@H](/C=C/[C@@H](CCCCCCCCCCCC)O)O)O
InChI
InChI=1S/C46H91NO5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-45(51)46(52)47-43(41-48)44(50)40-39-42(49)37-35-33-31-29-14-12-10-8-6-4-2/h39-40,42-45,48-51H,3-38,41H2,1-2H3,(H,47,52)/b40-39+/t42-,43+,44-,45?/m1/s1
InChIKey
QLYFNNQIROFDLX-SUHQFPIQSA-N
Compound name
2-hydroxy-N-[(E,2S,3R,6R)-1,3,6-trihydroxyoctadec-4-en-2-yl]octacosanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

737.6897 Da
Monoisotopic Mass

17.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 738.69698 290.8
[M+Na]+ 760.67892 292.4
[M-H]- 736.68242 276.8
[M+NH4]+ 755.72352 287.8
[M+K]+ 776.65286 298.4
[M+H-H2O]+ 720.68696 286.3
[M+HCOO]- 782.68790 276.6
[M+CH3COO]- 796.70355 287.7
[M+Na-2H]- 758.66437 268.7
[M]+ 737.68915 284.3
[M]- 737.69025 284.3
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.