CID 5322153

N-(docosanoyl)-4r-hydroxysphinganine

Structural Information

Molecular Formula
C40H81NO4
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O
InChI
InChI=1S/C40H81NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-39(44)41-37(36-42)40(45)38(43)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h37-38,40,42-43,45H,3-36H2,1-2H3,(H,41,44)/t37-,38+,40-/m0/s1
InChIKey
CIMNZQFRNXDRER-HIERITDVSA-N
Compound name
N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]docosanamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

15
Patents

639.6166 Da
Monoisotopic Mass

15.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 640.62388 276.0
[M+Na]+ 662.60582 278.7
[M+NH4]+ 657.65042 276.1
[M+K]+ 678.57976 277.8
[M-H]- 638.60932 262.9
[M+Na-2H]- 660.59127 273.9
[M]+ 639.61605 272.7
[M]- 639.61715 272.7
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