CID 70789060

N-octacosanoylsphinganine

Structural Information

Molecular Formula
C46H93NO3
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](CCCCCCCCCCCCCCC)O
InChI
InChI=1S/C46H93NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-46(50)47-44(43-48)45(49)41-39-37-35-33-31-29-16-14-12-10-8-6-4-2/h44-45,48-49H,3-43H2,1-2H3,(H,47,50)/t44-,45+/m0/s1
InChIKey
LTRSBAYPGMPMNS-YWPUXERESA-N
Compound name
N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]octacosanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

707.7156 Da
Monoisotopic Mass

19.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 708.72288 293.4
[M+Na]+ 730.70482 295.7
[M+NH4]+ 725.74942 292.7
[M+K]+ 746.67876 295.7
[M-H]- 706.70832 276.4
[M+Na-2H]- 728.69027 289.1
[M]+ 707.71505 289.1
[M]- 707.71615 289.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe