CID 171119564

Cer(t18:1(6oh)/22:0(2oh))

Structural Information

Molecular Formula
C40H79NO5
SMILES
CCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO)[C@@H](/C=C/[C@@H](CCCCCCCCCCCC)O)O)O
InChI
InChI=1S/C40H79NO5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-39(45)40(46)41-37(35-42)38(44)34-33-36(43)31-29-27-25-23-14-12-10-8-6-4-2/h33-34,36-39,42-45H,3-32,35H2,1-2H3,(H,41,46)/b34-33+/t36-,37+,38-,39?/m1/s1
InChIKey
PHGWZKDCCSVPJI-ONBIGMMKSA-N
Compound name
2-hydroxy-N-[(E,2S,3R,6R)-1,3,6-trihydroxyoctadec-4-en-2-yl]docosanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

653.5958 Da
Monoisotopic Mass

13.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 654.60308 272.2
[M+Na]+ 676.58502 274.8
[M-H]- 652.58852 260.4
[M+NH4]+ 671.62962 269.2
[M+K]+ 692.55896 278.3
[M+H-H2O]+ 636.59306 268.2
[M+HCOO]- 698.59400 260.3
[M+CH3COO]- 712.60965 271.8
[M+Na-2H]- 674.57047 252.4
[M]+ 653.59525 265.4
[M]- 653.59635 265.4
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.