CID 70678817

N-(eicosanoyl)-4-hydroxyeicosasphinganine

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
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 275.4
[M+Na]+ 662.60582 278.4
[M-H]- 638.60932 261.0
[M+NH4]+ 657.65042 272.0
[M+K]+ 678.57976 281.9
[M+H-H2O]+ 622.61386 271.8
[M+HCOO]- 684.61480 266.6
[M+CH3COO]- 698.63045 272.7
[M+Na-2H]- 660.59127 255.3
[M]+ 639.61605 269.7
[M]- 639.61715 269.7
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