CID 70699045

Pe-cer(d14:1(4e)/22:0(2oh))

Structural Information

Molecular Formula
C38H77N2O7P
SMILES
CCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)(O)OCCN)[C@@H](/C=C/CCCCCCCCC)O)O
InChI
InChI=1S/C38H77N2O7P/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/h28,30,35-37,41-42H,3-27,29,31-34,39H2,1-2H3,(H,40,43)(H,44,45)/b30-28+/t35-,36+,37?/m0/s1
InChIKey
XAURRPRYACNPJW-PFKLHQKYSA-N
Compound name
2-aminoethyl [(E,2S,3R)-3-hydroxy-2-(2-hydroxydocosanoylamino)tetradec-4-enyl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

704.5468 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 705.55408 270.4
[M+Na]+ 727.53602 272.7
[M-H]- 703.53952 263.1
[M+NH4]+ 722.58062 269.6
[M+K]+ 743.50996 273.8
[M+H-H2O]+ 687.54406 257.4
[M+HCOO]- 749.54500 262.4
[M+CH3COO]- 763.56065 282.9
[M+Na-2H]- 725.52147 248.7
[M]+ 704.54625 261.6
[M]- 704.54735 261.6
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.