CID 145715022

9qlk8c9e4f

Structural Information

Molecular Formula
C43H87NO4
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O
InChI
InChI=1S/C43H87NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-42(47)44-40(39-45)43(48)41(46)37-35-33-31-29-27-16-14-12-10-8-6-4-2/h40-41,43,45-46,48H,3-39H2,1-2H3,(H,44,47)/t40-,41+,43-/m0/s1
InChIKey
PMJABXIZLCOFDV-MUUZQFHDSA-N
Compound name
N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]pentacosanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

681.6635 Da
Monoisotopic Mass

17.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 682.67078 284.9
[M+Na]+ 704.65272 287.5
[M-H]- 680.65622 269.5
[M+NH4]+ 699.69732 281.5
[M+K]+ 720.62666 292.1
[M+H-H2O]+ 664.66076 281.0
[M+HCOO]- 726.66170 275.0
[M+CH3COO]- 740.67735 280.8
[M+Na-2H]- 702.63817 263.7
[M]+ 681.66295 279.3
[M]- 681.66405 279.3
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.