CID 171119576

Cer(t18:1(6oh)/29:0(2oh))

Structural Information

Molecular Formula
C47H93NO5
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO)[C@@H](/C=C/[C@@H](CCCCCCCCCCCC)O)O)O
InChI
InChI=1S/C47H93NO5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-46(52)47(53)48-44(42-49)45(51)41-40-43(50)38-36-34-32-30-14-12-10-8-6-4-2/h40-41,43-46,49-52H,3-39,42H2,1-2H3,(H,48,53)/b41-40+/t43-,44+,45-,46?/m1/s1
InChIKey
WXPGNFABNYTGFX-PXFMUGRQSA-N
Compound name
2-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

17.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 752.71268 293.8
[M+Na]+ 774.69462 295.3
[M-H]- 750.69812 279.4
[M+NH4]+ 769.73922 290.8
[M+K]+ 790.66856 301.7
[M+H-H2O]+ 734.70266 289.2
[M+HCOO]- 796.70360 279.3
[M+CH3COO]- 810.71925 290.3
[M+Na-2H]- 772.68007 271.4
[M]+ 751.70485 287.4
[M]- 751.70595 287.4
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.