CID 70699053

Pe-cer(d14:2(4e,6e)/22:0(2oh))

Structural Information

Molecular Formula
C38H75N2O7P
SMILES
CCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)(O)OCCN)[C@@H](/C=C/C=C/CCCCCCC)O)O
InChI
InChI=1S/C38H75N2O7P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-23-25-27-29-31-37(42)38(43)40-35(34-47-48(44,45)46-33-32-39)36(41)30-28-26-24-22-12-10-8-6-4-2/h24,26,28,30,35-37,41-42H,3-23,25,27,29,31-34,39H2,1-2H3,(H,40,43)(H,44,45)/b26-24+,30-28+/t35-,36+,37?/m0/s1
InChIKey
MINOCZVEEWELBS-DSTXAWFGSA-N
Compound name
2-aminoethyl [(2S,3R,4E,6E)-3-hydroxy-2-(2-hydroxydocosanoylamino)tetradeca-4,6-dienyl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

702.5312 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 703.53848 267.8
[M+Na]+ 725.52042 270.8
[M-H]- 701.52392 261.4
[M+NH4]+ 720.56502 267.4
[M+K]+ 741.49436 271.4
[M+H-H2O]+ 685.52846 254.9
[M+HCOO]- 747.52940 260.7
[M+CH3COO]- 761.54505 281.7
[M+Na-2H]- 723.50587 246.7
[M]+ 702.53065 258.9
[M]- 702.53175 258.9
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.