CID 170583339

N-[(2s,3r)-1,3-dihydroxyoctadecan-2-yl]-29-hydroxynonacosanamide

Structural Information

Molecular Formula
C47H95NO4
SMILES
CCCCCCCCCCCCCCC[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCO)O
InChI
InChI=1S/C47H95NO4/c1-2-3-4-5-6-7-8-23-26-29-32-35-38-41-46(51)45(44-50)48-47(52)42-39-36-33-30-27-24-21-19-17-15-13-11-9-10-12-14-16-18-20-22-25-28-31-34-37-40-43-49/h45-46,49-51H,2-44H2,1H3,(H,48,52)/t45-,46+/m0/s1
InChIKey
SLFSBQHMDYQSPO-CRCOQUFZSA-N
Compound name
N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]-29-hydroxynonacosanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

737.72614 Da
Monoisotopic Mass

18.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 738.73342 298.7
[M+Na]+ 760.71536 300.1
[M-H]- 736.71886 280.2
[M+NH4]+ 755.75996 293.7
[M+K]+ 776.68930 305.8
[M+H-H2O]+ 720.72340 293.8
[M+HCOO]- 782.72434 289.7
[M+CH3COO]- 796.73999 290.7
[M+Na-2H]- 758.70081 275.2
[M]+ 737.72559 293.0
[M]- 737.72669 293.0
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.