CID 171119557

Cer(t18:1(6oh)/18:0)

Structural Information

Molecular Formula
C36H71NO4
SMILES
CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/[C@@H](CCCCCCCCCCCC)O)O
InChI
InChI=1S/C36H71NO4/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-36(41)37-34(32-38)35(40)31-30-33(39)28-26-24-22-20-14-12-10-8-6-4-2/h30-31,33-35,38-40H,3-29,32H2,1-2H3,(H,37,41)/b31-30+/t33-,34+,35-/m1/s1
InChIKey
NRBLTYQGYYPGHW-OKCTYBLTSA-N
Compound name
N-[(E,2S,3R,6R)-1,3,6-trihydroxyoctadec-4-en-2-yl]octadecanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

581.5383 Da
Monoisotopic Mass

12.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 582.54558 259.5
[M+Na]+ 604.52752 263.9
[M-H]- 580.53102 247.5
[M+NH4]+ 599.57212 256.6
[M+K]+ 620.50146 265.2
[M+H-H2O]+ 564.53556 256.4
[M+HCOO]- 626.53650 253.2
[M+CH3COO]- 640.55215 260.6
[M+Na-2H]- 602.51297 241.7
[M]+ 581.53775 253.7
[M]- 581.53885 253.7
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.