CID 171119507

Cer(d18:1/31:0(31oh))

Structural Information

Molecular Formula
C49H97NO4
SMILES
CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO)O
InChI
InChI=1S/C49H97NO4/c1-2-3-4-5-6-7-8-25-28-31-34-37-40-43-48(53)47(46-52)50-49(54)44-41-38-35-32-29-26-23-21-19-17-15-13-11-9-10-12-14-16-18-20-22-24-27-30-33-36-39-42-45-51/h40,43,47-48,51-53H,2-39,41-42,44-46H2,1H3,(H,50,54)/b43-40+/t47-,48+/m0/s1
InChIKey
XOXLDVFEMRKKCZ-ADZUIXFGSA-N
Compound name
N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-31-hydroxyhentriacontanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

763.74176 Da
Monoisotopic Mass

19.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 764.74904 301.9
[M+Na]+ 786.73098 303.6
[M-H]- 762.73448 283.5
[M+NH4]+ 781.77558 297.2
[M+K]+ 802.70492 309.7
[M+H-H2O]+ 746.73902 296.9
[M+HCOO]- 808.73996 293.1
[M+CH3COO]- 822.75561 294.9
[M+Na-2H]- 784.71643 278.3
[M]+ 763.74121 296.1
[M]- 763.74231 296.1
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.