CID 52931126

N-(nonadecanoyl)-sphing-4-enine

Structural Information

Molecular Formula
C37H73NO3
SMILES
CCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCCCCC)O
InChI
InChI=1S/C37H73NO3/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-37(41)38-35(34-39)36(40)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h30,32,35-36,39-40H,3-29,31,33-34H2,1-2H3,(H,38,41)/b32-30+/t35-,36+/m0/s1
InChIKey
SNMLDULQFHAZRC-RQDJVNCUSA-N
Compound name
N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]nonadecanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

579.559 Da
Monoisotopic Mass

14.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 580.56628 263.2
[M+Na]+ 602.54822 268.4
[M-H]- 578.55172 249.1
[M+NH4]+ 597.59282 260.2
[M+K]+ 618.52216 269.6
[M+H-H2O]+ 562.55626 260.4
[M+HCOO]- 624.55720 260.5
[M+CH3COO]- 638.57285 263.2
[M+Na-2H]- 600.53367 245.3
[M]+ 579.55845 258.5
[M]- 579.55955 258.5
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.