CID 138961641

N-((2s,3r,4e,8e)-1,3-dihydroxyhexacosa-4,8-dien-2-yl)pentadecanamide

Structural Information

Molecular Formula
C41H79NO3
SMILES
CCCCCCCCCCCCCCCCC/C=C/CC/C=C/[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCC)O
InChI
InChI=1S/C41H79NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-40(44)39(38-43)42-41(45)37-35-33-31-29-27-16-14-12-10-8-6-4-2/h26,28,34,36,39-40,43-44H,3-25,27,29-33,35,37-38H2,1-2H3,(H,42,45)/b28-26+,36-34+/t39-,40+/m0/s1
InChIKey
KGBDPBGDEBVNJS-YONDCDBESA-N
Compound name
N-[(2S,3R,4E,8E)-1,3-dihydroxyhexacosa-4,8-dien-2-yl]pentadecanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

633.606 Da
Monoisotopic Mass

15.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 634.61328 273.7
[M+Na]+ 656.59522 278.8
[M-H]- 632.59872 258.9
[M+NH4]+ 651.63982 270.9
[M+K]+ 672.56916 281.2
[M+H-H2O]+ 616.60326 270.5
[M+HCOO]- 678.60420 270.4
[M+CH3COO]- 692.61985 273.0
[M+Na-2H]- 654.58067 254.8
[M]+ 633.60545 268.7
[M]- 633.60655 268.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.