CID 171119580

Cer(t18:1(6oh)/31:0)

Structural Information

Molecular Formula
C49H97NO4
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/[C@@H](CCCCCCCCCCCC)O)O
InChI
InChI=1S/C49H97NO4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-34-36-38-40-42-49(54)50-47(45-51)48(53)44-43-46(52)41-39-37-35-33-14-12-10-8-6-4-2/h43-44,46-48,51-53H,3-42,45H2,1-2H3,(H,50,54)/b44-43+/t46-,47+,48-/m1/s1
InChIKey
HIOLTAZCTHTGBE-HHQBMPFCSA-N
Compound name
N-[(E,2S,3R,6R)-1,3,6-trihydroxyoctadec-4-en-2-yl]hentriacontanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

763.74176 Da
Monoisotopic Mass

19.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 764.74904 300.5
[M+Na]+ 786.73098 302.7
[M-H]- 762.73448 283.7
[M+NH4]+ 781.77558 297.4
[M+K]+ 802.70492 309.4
[M+H-H2O]+ 746.73902 296.2
[M+HCOO]- 808.73996 289.4
[M+CH3COO]- 822.75561 295.5
[M+Na-2H]- 784.71643 277.6
[M]+ 763.74121 295.0
[M]- 763.74231 295.0
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.