CID 171119553

Cer(t18:1(6oh)/16:0)

Structural Information

Molecular Formula
C34H67NO4
SMILES
CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/[C@@H](CCCCCCCCCCCC)O)O
InChI
InChI=1S/C34H67NO4/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-34(39)35-32(30-36)33(38)29-28-31(37)26-24-22-20-18-14-12-10-8-6-4-2/h28-29,31-33,36-38H,3-27,30H2,1-2H3,(H,35,39)/b29-28+/t31-,32+,33-/m1/s1
InChIKey
CAXCJECPKVAJKC-GBIVXHQOSA-N
Compound name
N-[(E,2S,3R,6R)-1,3,6-trihydroxyoctadec-4-en-2-yl]hexadecanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

553.507 Da
Monoisotopic Mass

11.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 554.51428 252.9
[M+Na]+ 576.49622 257.5
[M-H]- 552.49972 241.6
[M+NH4]+ 571.54082 250.0
[M+K]+ 592.47016 258.1
[M+H-H2O]+ 536.50426 250.0
[M+HCOO]- 598.50520 247.3
[M+CH3COO]- 612.52085 255.0
[M+Na-2H]- 574.48167 235.9
[M]+ 553.50645 247.1
[M]- 553.50755 247.1
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.