CID 118701799

Cer(28:0

Structural Information

Molecular Formula
C64H125NO4
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)CCCCCCCCCCCCCCCCC
InChI
InChI=1S/C64H125NO4/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-32-33-34-35-36-38-41-44-47-50-53-56-59-64(68)69-60-61(62(66)57-54-51-48-45-42-39-24-21-18-15-12-9-6-3)65-63(67)58-55-52-49-46-43-40-37-26-23-20-17-14-11-8-5-2/h54,57,61-62,66H,4-53,55-56,58-60H2,1-3H3,(H,65,67)/b57-54+/t61-,62+/m0/s1
InChIKey
ANSOQDPDIBBVBZ-AXCWPUMYSA-N
Compound name
[(E,2S,3R)-3-hydroxy-2-(octadecanoylamino)octadec-4-enyl] octacosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

971.9609 Da
Monoisotopic Mass

28.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 972.96818 344.2
[M+Na]+ 994.95012 346.7
[M-H]- 970.95362 323.6
[M+NH4]+ 989.99472 346.2
[M+K]+ 1010.9241 358.9
[M+H-H2O]+ 954.95816 341.1
[M+HCOO]- 1016.9591 332.2
[M+CH3COO]- 1030.9748 335.9
[M+Na-2H]- 992.93557 318.1
[M]+ 971.96035 342.6
[M]- 971.96145 342.6
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.