CID 145715025

F4q36ba76g

Structural Information

Molecular Formula
C50H101NO4
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O
InChI
InChI=1S/C50H101NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-35-37-39-41-43-45-49(54)51-47(46-52)50(55)48(53)44-42-40-38-36-34-16-14-12-10-8-6-4-2/h47-48,50,52-53,55H,3-46H2,1-2H3,(H,51,54)/t47-,48+,50-/m0/s1
InChIKey
JPJPKOHMXSHQKK-ITVUJDHZSA-N
Compound name
N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]dotriacontanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

779.7731 Da
Monoisotopic Mass

20.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 780.78038 306.4
[M+Na]+ 802.76232 307.8
[M-H]- 778.76582 288.4
[M+NH4]+ 797.80692 303.0
[M+K]+ 818.73626 315.4
[M+H-H2O]+ 762.77036 301.9
[M+HCOO]- 824.77130 294.0
[M+CH3COO]- 838.78695 299.1
[M+Na-2H]- 800.74777 282.6
[M]+ 779.77255 301.1
[M]- 779.77365 301.1
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.