CID 171119519

Cer(d18:2/27:0(2oh))

Structural Information

Molecular Formula
C45H87NO4
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCC/C=C\CCC)O)O
InChI
InChI=1S/C45H87NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-44(49)45(50)46-42(41-47)43(48)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h8,10,37,39,42-44,47-49H,3-7,9,11-36,38,40-41H2,1-2H3,(H,46,50)/b10-8-,39-37+/t42-,43+,44?/m0/s1
InChIKey
RMRPWIKLLWFMET-LGPBGMBWSA-N
Compound name
N-[(2S,3R,4E,14Z)-1,3-dihydroxyoctadeca-4,14-dien-2-yl]-2-hydroxyheptacosanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

705.6635 Da
Monoisotopic Mass

17.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 706.67078 285.6
[M+Na]+ 728.65272 289.1
[M-H]- 704.65622 271.1
[M+NH4]+ 723.69732 282.8
[M+K]+ 744.62666 293.6
[M+H-H2O]+ 688.66076 281.7
[M+HCOO]- 750.66170 276.8
[M+CH3COO]- 764.67735 283.9
[M+Na-2H]- 726.63817 264.8
[M]+ 705.66295 279.6
[M]- 705.66405 279.6
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.