CID 25201875

Schembl10001351

Structural Information

Molecular Formula
C40H81NO5
SMILES
CCCCCCCCCCCCCCCCCCCCC(C(=O)NC(CO)C(C(CCCCCCCCCCCCCC)O)O)O
InChI
InChI=1S/C40H81NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-38(44)40(46)41-36(35-42)39(45)37(43)33-31-29-27-25-23-16-14-12-10-8-6-4-2/h36-39,42-45H,3-35H2,1-2H3,(H,41,46)
InChIKey
XJDLBNONNWFVMN-UHFFFAOYSA-N
Compound name
2-hydroxy-N-(1,3,4-trihydroxyoctadecan-2-yl)docosanamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

18
Patents

655.61145 Da
Monoisotopic Mass

14.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 656.61873 275.1
[M+Na]+ 678.60067 277.1
[M-H]- 654.60417 262.4
[M+NH4]+ 673.64527 271.8
[M+K]+ 694.57461 281.0
[M+H-H2O]+ 638.60871 271.0
[M+HCOO]- 700.60965 262.2
[M+CH3COO]- 714.62530 273.0
[M+Na-2H]- 676.58612 254.7
[M]+ 655.61090 268.5
[M]- 655.61200 268.5
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

patents stripe