CID 118701790

Cer(25:0

Structural Information

Molecular Formula
C59H115NO4
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)CCCCCCCCCCCCCCC
InChI
InChI=1S/C59H115NO4/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-31-32-33-36-39-42-45-48-51-54-59(63)64-55-56(57(61)52-49-46-43-40-37-34-23-20-17-14-11-8-5-2)60-58(62)53-50-47-44-41-38-35-24-21-18-15-12-9-6-3/h49,52,56-57,61H,4-48,50-51,53-55H2,1-3H3,(H,60,62)/b52-49+/t56-,57+/m0/s1
InChIKey
AEYFXYBGTQYCMA-QKCALIRDSA-N
Compound name
[(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] pentacosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

901.8826 Da
Monoisotopic Mass

25.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 902.88988 330.4
[M+Na]+ 924.87182 333.7
[M-H]- 900.87532 311.6
[M+NH4]+ 919.91642 332.3
[M+K]+ 940.84576 343.9
[M+H-H2O]+ 884.87986 327.7
[M+HCOO]- 946.88080 320.1
[M+CH3COO]- 960.89645 324.0
[M+Na-2H]- 922.85727 306.0
[M]+ 901.88205 328.1
[M]- 901.88315 328.1
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.