CID 171116420

Mecer(d19:1/22:0)

Structural Information

Molecular Formula
C41H81NO3
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCC[C@@H](C)CC)O
InChI
InChI=1S/C41H81NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-27-30-33-36-41(45)42-39(37-43)40(44)35-32-29-26-23-21-20-22-25-28-31-34-38(3)5-2/h32,35,38-40,43-44H,4-31,33-34,36-37H2,1-3H3,(H,42,45)/b35-32+/t38-,39-,40+/m0/s1
InChIKey
OSDVLDOXWCDJJD-JMTILLPGSA-N
Compound name
N-[(E,2S,3R,16S)-1,3-dihydroxy-16-methyloctadec-4-en-2-yl]docosanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

635.62164 Da
Monoisotopic Mass

16.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 636.62892 275.0
[M+Na]+ 658.61086 280.0
[M-H]- 634.61436 260.9
[M+NH4]+ 653.65546 273.5
[M+K]+ 674.58480 283.4
[M+H-H2O]+ 618.61890 272.4
[M+HCOO]- 680.61984 268.5
[M+CH3COO]- 694.63549 274.9
[M+Na-2H]- 656.59631 256.2
[M]+ 635.62109 270.3
[M]- 635.62219 270.3
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.