CID 145714789

N-(tritriacontanoyl)-4e-sphingenine

Structural Information

Molecular Formula
C51H101NO3
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCCCCC)O
InChI
InChI=1S/C51H101NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-35-37-39-41-43-45-47-51(55)52-49(48-53)50(54)46-44-42-40-38-36-34-16-14-12-10-8-6-4-2/h44,46,49-50,53-54H,3-43,45,47-48H2,1-2H3,(H,52,55)/b46-44+/t49-,50+/m0/s1
InChIKey
XJYLZUOJSXSLSS-XESLFECXSA-N
Compound name
N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]tritriacontanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

775.77814 Da
Monoisotopic Mass

22.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 776.78542 307.4
[M+Na]+ 798.76736 310.3
[M-H]- 774.77086 288.1
[M+NH4]+ 793.81196 304.2
[M+K]+ 814.74130 317.3
[M+H-H2O]+ 758.77540 303.3
[M+HCOO]- 820.77634 299.6
[M+CH3COO]- 834.79199 300.8
[M+Na-2H]- 796.75281 284.1
[M]+ 775.77759 302.7
[M]- 775.77869 302.7
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

No patent data available for this compound.