CID 145714791

N-(pentatriacontanoyl)-4e-sphingenine

Structural Information

Molecular Formula
C53H105NO3
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCCCCC)O
InChI
InChI=1S/C53H105NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-37-39-41-43-45-47-49-53(57)54-51(50-55)52(56)48-46-44-42-40-38-36-16-14-12-10-8-6-4-2/h46,48,51-52,55-56H,3-45,47,49-50H2,1-2H3,(H,54,57)/b48-46+/t51-,52+/m0/s1
InChIKey
OXWTUZMJUYATQP-YATVUGEWSA-N
Compound name
N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]pentatriacontanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

803.80945 Da
Monoisotopic Mass

23.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 804.81673 313.3
[M+Na]+ 826.79867 315.9
[M-H]- 802.80217 293.3
[M+NH4]+ 821.84327 310.2
[M+K]+ 842.77261 323.7
[M+H-H2O]+ 786.80671 309.0
[M+HCOO]- 848.80765 304.8
[M+CH3COO]- 862.82330 306.0
[M+Na-2H]- 824.78412 289.3
[M]+ 803.80890 308.8
[M]- 803.81000 308.8
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

No patent data available for this compound.