CID 171119537

Cer(t18:0/31:0(2oh))

Structural Information

Molecular Formula
C49H99NO5
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)O
InChI
InChI=1S/C49H99NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-47(53)49(55)50-45(44-51)48(54)46(52)42-40-38-36-34-32-16-14-12-10-8-6-4-2/h45-48,51-54H,3-44H2,1-2H3,(H,50,55)/t45-,46+,47?,48-/m0/s1
InChIKey
JHDNFNUICHAONB-YKHQHKJGSA-N
Compound name
2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]hentriacontanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

781.7523 Da
Monoisotopic Mass

19.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 782.75958 302.7
[M+Na]+ 804.74152 303.3
[M-H]- 780.74502 286.8
[M+NH4]+ 799.78612 299.4
[M+K]+ 820.71546 311.0
[M+H-H2O]+ 764.74956 297.9
[M+HCOO]- 826.75050 286.6
[M+CH3COO]- 840.76615 296.5
[M+Na-2H]- 802.72697 279.0
[M]+ 781.75175 296.7
[M]- 781.75285 296.7
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.