CID 70698950

Cer(d16:2(4e,6e)/20:0)

Structural Information

Molecular Formula
C36H69NO3
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/C=C/CCCCCCCCC)O
InChI
InChI=1S/C36H69NO3/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-14-12-10-8-6-4-2/h25,27,29,31,34-35,38-39H,3-24,26,28,30,32-33H2,1-2H3,(H,37,40)/b27-25+,31-29+/t34-,35+/m0/s1
InChIKey
CDTYDKBHVRLHEC-PEJBPPBMSA-N
Compound name
N-[(2S,3R,4E,6E)-1,3-dihydroxyhexadeca-4,6-dien-2-yl]icosanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

563.5278 Da
Monoisotopic Mass

13.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 564.53508 257.3
[M+Na]+ 586.51702 263.3
[M-H]- 562.52052 244.4
[M+NH4]+ 581.56162 254.6
[M+K]+ 602.49096 263.6
[M+H-H2O]+ 546.52506 254.7
[M+HCOO]- 608.52600 255.9
[M+CH3COO]- 622.54165 259.1
[M+Na-2H]- 584.50247 240.4
[M]+ 563.52725 252.4
[M]- 563.52835 252.4
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.