CID 171119534

Cer(t18:0/27:0(2oh))

Structural Information

Molecular Formula
C45H91NO5
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)O
InChI
InChI=1S/C45H91NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-43(49)45(51)46-41(40-47)44(50)42(48)38-36-34-32-30-28-16-14-12-10-8-6-4-2/h41-44,47-50H,3-40H2,1-2H3,(H,46,51)/t41-,42+,43?,44-/m0/s1
InChIKey
YXTAPJXRXKEISQ-GJMRQECBSA-N
Compound name
2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]heptacosanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

725.6897 Da
Monoisotopic Mass

17.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 726.69698 290.7
[M+Na]+ 748.67892 291.9
[M-H]- 724.68242 276.2
[M+NH4]+ 743.72352 287.3
[M+K]+ 764.65286 297.9
[M+H-H2O]+ 708.68696 286.2
[M+HCOO]- 770.68790 276.0
[M+CH3COO]- 784.70355 286.2
[M+Na-2H]- 746.66437 268.4
[M]+ 725.68915 284.3
[M]- 725.69025 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.