CID 171119497

Cer(d18:1(6oh)/29:0(29oh))

Structural Information

Molecular Formula
C47H93NO5
SMILES
CCCCCCCCCCCC[C@H](/C=C/[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCO)O)O
InChI
InChI=1S/C47H93NO5/c1-2-3-4-5-6-7-26-29-32-35-38-44(51)40-41-46(52)45(43-50)48-47(53)39-36-33-30-27-24-22-20-18-16-14-12-10-8-9-11-13-15-17-19-21-23-25-28-31-34-37-42-49/h40-41,44-46,49-52H,2-39,42-43H2,1H3,(H,48,53)/b41-40+/t44-,45+,46-/m1/s1
InChIKey
PLKPIYIBPVTGGN-DEETTWBFSA-N
Compound name
29-hydroxy-N-[(E,2S,3R,6R)-1,3,6-trihydroxyoctadec-4-en-2-yl]nonacosanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

751.7054 Da
Monoisotopic Mass

16.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 752.71268 295.2
[M+Na]+ 774.69462 296.2
[M-H]- 750.69812 279.3
[M+NH4]+ 769.73922 290.6
[M+K]+ 790.66856 302.0
[M+H-H2O]+ 734.70266 290.0
[M+HCOO]- 796.70360 283.1
[M+CH3COO]- 810.71925 289.7
[M+Na-2H]- 772.68007 272.0
[M]+ 751.70485 288.6
[M]- 751.70595 288.6
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.