CID 170583369

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

Structural Information

Molecular Formula
C45H91NO4
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO)[C@@H](CCCCCCCCCCCCCCC)O)O
InChI
InChI=1S/C45H91NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-44(49)45(50)46-42(41-47)43(48)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h42-44,47-49H,3-41H2,1-2H3,(H,46,50)/t42-,43+,44?/m0/s1
InChIKey
WREMMXXFIRIJFG-RTIUDFLUSA-N
Compound name
N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]-2-hydroxyheptacosanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

709.6948 Da
Monoisotopic Mass

18.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 710.70208 291.2
[M+Na]+ 732.68402 293.4
[M-H]- 708.68752 275.0
[M+NH4]+ 727.72862 287.8
[M+K]+ 748.65796 298.9
[M+H-H2O]+ 692.69206 287.1
[M+HCOO]- 754.69300 280.6
[M+CH3COO]- 768.70865 286.1
[M+Na-2H]- 730.66947 269.2
[M]+ 709.69425 285.6
[M]- 709.69535 285.6
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.