CID 70699027

Pe-cer(d15:2(4e,6e)/20:0)

Structural Information

Molecular Formula
C37H73N2O6P
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCCN)[C@@H](/C=C/C=C/CCCCCCCC)O
InChI
InChI=1S/C37H73N2O6P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-37(41)39-35(34-45-46(42,43)44-33-32-38)36(40)30-28-26-24-22-14-12-10-8-6-4-2/h24,26,28,30,35-36,40H,3-23,25,27,29,31-34,38H2,1-2H3,(H,39,41)(H,42,43)/b26-24+,30-28+/t35-,36+/m0/s1
InChIKey
KDOPULRIIMQBAW-UAQQTGBVSA-N
Compound name
2-aminoethyl [(2S,3R,4E,6E)-3-hydroxy-2-(icosanoylamino)pentadeca-4,6-dienyl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

672.5206 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 673.52788 265.4
[M+Na]+ 695.50982 269.6
[M-H]- 671.51332 257.8
[M+NH4]+ 690.55442 265.0
[M+K]+ 711.48376 269.3
[M+H-H2O]+ 655.51786 253.1
[M+HCOO]- 717.51880 262.8
[M+CH3COO]- 731.53445 278.6
[M+Na-2H]- 693.49527 245.0
[M]+ 672.52005 256.9
[M]- 672.52115 256.9
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.