CID 70698969

Cer(d15:2(4e,6e)/22:0(2oh))

Structural Information

Molecular Formula
C37H71NO4
SMILES
CCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO)[C@@H](/C=C/C=C/CCCCCCCC)O)O
InChI
InChI=1S/C37H71NO4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-36(41)37(42)38-34(33-39)35(40)31-29-27-25-23-14-12-10-8-6-4-2/h25,27,29,31,34-36,39-41H,3-24,26,28,30,32-33H2,1-2H3,(H,38,42)/b27-25+,31-29+/t34-,35+,36?/m0/s1
InChIKey
AGDAOYNFNBDNFU-DMICEGFCSA-N
Compound name
N-[(2S,3R,4E,6E)-1,3-dihydroxypentadeca-4,6-dien-2-yl]-2-hydroxydocosanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

593.5383 Da
Monoisotopic Mass

13.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 594.54558 260.1
[M+Na]+ 616.52752 264.9
[M-H]- 592.53102 248.6
[M+NH4]+ 611.57212 257.5
[M+K]+ 632.50146 266.2
[M+H-H2O]+ 576.53556 257.0
[M+HCOO]- 638.53650 254.3
[M+CH3COO]- 652.55215 262.1
[M+Na-2H]- 614.51297 242.5
[M]+ 593.53775 254.1
[M]- 593.53885 254.1
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.