CID 9898642

34354-88-6

Structural Information

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

2D Structure

compound 2d structure
7
Annotation Hits

17
References

632
Patents

583.55396 Da
Monoisotopic Mass

13.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 584.561236 262.3
[M+Na]+ 606.543178 266.0
[M-H]- 582.546684 249.5
[M+NH4]+ 601.587783 259.0
[M+K]+ 622.517118 267.8
[M+H-H2O]+ 566.551220 259.1
[M+HCOO]- 628.552161 255.1
[M+CH3COO]- 642.567811 261.8
[M+Na-2H]- 604.528626 243.9
[M]+ 583.55341142 256.7
[M]- 583.55450858 256.7
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