CID 73242207

C22dh 1-deoxycer

Structural Information

Molecular Formula
C40H81NO2
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)[C@@H](CCCCCCCCCCCCCCC)O
InChI
InChI=1S/C40H81NO2/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/h38-39,42H,4-37H2,1-3H3,(H,41,43)/t38-,39+/m0/s1
InChIKey
ILZRBDCCCUQGLC-ZESVVUHVSA-N
Compound name
N-[(2S,3R)-3-hydroxyoctadecan-2-yl]docosanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

607.6267 Da
Monoisotopic Mass

17.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 608.63398 275.0
[M+Na]+ 630.61592 280.7
[M-H]- 606.61942 258.7
[M+NH4]+ 625.66052 273.2
[M+K]+ 646.58986 283.6
[M+H-H2O]+ 590.62396 272.9
[M+HCOO]- 652.62490 272.0
[M+CH3COO]- 666.64055 273.4
[M+Na-2H]- 628.60137 256.5
[M]+ 607.62615 271.7
[M]- 607.62725 271.7
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

patents stripe