CID 145714776

N-(nonacosanoyl)-sphinganine

Structural Information

Molecular Formula
C47H95NO3
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](CCCCCCCCCCCCCCC)O
InChI
InChI=1S/C47H95NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-47(51)48-45(44-49)46(50)42-40-38-36-34-32-30-16-14-12-10-8-6-4-2/h45-46,49-50H,3-44H2,1-2H3,(H,48,51)/t45-,46+/m0/s1
InChIKey
WIFUILRDEKBIPV-CRCOQUFZSA-N
Compound name
N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]nonacosanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

721.7312 Da
Monoisotopic Mass

20.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 722.73848 298.0
[M+Na]+ 744.72042 301.0
[M-H]- 720.72392 279.3
[M+NH4]+ 739.76502 294.6
[M+K]+ 760.69436 306.7
[M+H-H2O]+ 704.72846 294.2
[M+HCOO]- 766.72940 290.8
[M+CH3COO]- 780.74505 291.5
[M+Na-2H]- 742.70587 275.6
[M]+ 721.73065 293.4
[M]- 721.73175 293.4
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.