CID 73242198

C22 1-deoxycer

Structural Information

Molecular Formula
C40H79NO2
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)[C@@H](/C=C/CCCCCCCCCCCCC)O
InChI
InChI=1S/C40H79NO2/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-37-40(43)41-38(3)39(42)36-34-32-30-28-26-24-17-15-13-11-9-7-5-2/h34,36,38-39,42H,4-33,35,37H2,1-3H3,(H,41,43)/b36-34+/t38-,39+/m0/s1
InChIKey
GIVCYRSEMPVPDJ-FZWDWFDPSA-N
Compound name
N-[(E,2S,3R)-3-hydroxyoctadec-4-en-2-yl]docosanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

605.6111 Da
Monoisotopic Mass

17.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 606.61838 272.4
[M+Na]+ 628.60032 278.7
[M-H]- 604.60382 256.9
[M+NH4]+ 623.64492 270.9
[M+K]+ 644.57426 281.1
[M+H-H2O]+ 588.60836 270.3
[M+HCOO]- 650.60930 270.3
[M+CH3COO]- 664.62495 272.2
[M+Na-2H]- 626.58577 254.4
[M]+ 605.61055 268.9
[M]- 605.61165 268.9
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.