CID 171119498

Cer(d18:1(6oh)/31:0(31oh))

Structural Information

Molecular Formula
C49H97NO5
SMILES
CCCCCCCCCCCC[C@H](/C=C/[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO)O)O
InChI
InChI=1S/C49H97NO5/c1-2-3-4-5-6-7-28-31-34-37-40-46(53)42-43-48(54)47(45-52)50-49(55)41-38-35-32-29-26-24-22-20-18-16-14-12-10-8-9-11-13-15-17-19-21-23-25-27-30-33-36-39-44-51/h42-43,46-48,51-54H,2-41,44-45H2,1H3,(H,50,55)/b43-42+/t46-,47+,48-/m1/s1
InChIKey
SDKVLHKGUSNDCF-CTWMQXDZSA-N
Compound name
31-hydroxy-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

779.7367 Da
Monoisotopic Mass

17.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 780.74398 301.2
[M+Na]+ 802.72592 301.9
[M-H]- 778.72942 284.6
[M+NH4]+ 797.77052 296.6
[M+K]+ 818.69986 308.5
[M+H-H2O]+ 762.73396 295.8
[M+HCOO]- 824.73490 288.3
[M+CH3COO]- 838.75055 294.9
[M+Na-2H]- 800.71137 277.3
[M]+ 779.73615 294.7
[M]- 779.73725 294.7
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.