CID 70678799

N-(2-hydroxyoctadecanoyl)sphinganine

Structural Information

Molecular Formula
C36H73NO4
SMILES
CCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO)[C@@H](CCCCCCCCCCCCCCC)O)O
InChI
InChI=1S/C36H73NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35(40)36(41)37-33(32-38)34(39)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-35,38-40H,3-32H2,1-2H3,(H,37,41)/t33-,34+,35?/m0/s1
InChIKey
TWVUZTCVZAHCIE-GWDKEWMYSA-N
Compound name
N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]-2-hydroxyoctadecanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

583.55396 Da
Monoisotopic Mass

13.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 584.56124 263.2
[M+Na]+ 606.54318 266.2
[M+NH4]+ 601.58778 263.4
[M+K]+ 622.51712 264.5
[M-H]- 582.54668 251.4
[M+Na-2H]- 604.52863 262.3
[M]+ 583.55341 260.1
[M]- 583.55451 260.1
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