CID 73242206

N-(tetracosanoyl)-1-deoxysphinganine

Structural Information

Molecular Formula
C42H85NO2
SMILES
CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)[C@@H](CCCCCCCCCCCCCCC)O
InChI
InChI=1S/C42H85NO2/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-42(45)43-40(3)41(44)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2/h40-41,44H,4-39H2,1-3H3,(H,43,45)/t40-,41+/m0/s1
InChIKey
PTDCLRQOABWOQP-WVILEFPPSA-N
Compound name
N-[(2S,3R)-3-hydroxyoctadecan-2-yl]tetracosanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

635.658 Da
Monoisotopic Mass

18.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 636.66528 281.6
[M+Na]+ 658.64722 286.9
[M-H]- 634.65072 264.5
[M+NH4]+ 653.69182 279.7
[M+K]+ 674.62116 290.6
[M+H-H2O]+ 618.65526 279.2
[M+HCOO]- 680.65620 277.8
[M+CH3COO]- 694.67185 278.9
[M+Na-2H]- 656.63267 262.2
[M]+ 635.65745 278.2
[M]- 635.65855 278.2
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

patents stripe