CID 42608375

N,n-dimethyl-safingol

Structural Information

Molecular Formula
C20H43NO2
SMILES
CCCCCCCCCCCCCCC[C@@H]([C@H](CO)N(C)C)O
InChI
InChI=1S/C20H43NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(18-22)21(2)3/h19-20,22-23H,4-18H2,1-3H3/t19-,20-/m0/s1
InChIKey
BYBHBTCYJMUUDZ-PMACEKPBSA-N
Compound name
(2S,3S)-2-(dimethylamino)octadecane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

329.32938 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.33666 195.1
[M+Na]+ 352.31860 194.4
[M-H]- 328.32210 191.4
[M+NH4]+ 347.36320 208.0
[M+K]+ 368.29254 192.0
[M+H-H2O]+ 312.32664 187.7
[M+HCOO]- 374.32758 211.2
[M+CH3COO]- 388.34323 217.8
[M+Na-2H]- 350.30405 190.5
[M]+ 329.32883 199.8
[M]- 329.32993 199.8
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