CID 70699029

Pe-cer(d15:2(4e,6e)/24:0)

Structural Information

Molecular Formula
C41H81N2O6P
SMILES
CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCCN)[C@@H](/C=C/C=C/CCCCCCCC)O
InChI
InChI=1S/C41H81N2O6P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-27-29-31-33-35-41(45)43-39(38-49-50(46,47)48-37-36-42)40(44)34-32-30-28-26-14-12-10-8-6-4-2/h28,30,32,34,39-40,44H,3-27,29,31,33,35-38,42H2,1-2H3,(H,43,45)(H,46,47)/b30-28+,34-32+/t39-,40+/m0/s1
InChIKey
LPHRWLUYWAIZCU-ORRFTQGBSA-N
Compound name
2-aminoethyl [(2S,3R,4E,6E)-3-hydroxy-2-(tetracosanoylamino)pentadeca-4,6-dienyl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

728.58325 Da
Monoisotopic Mass

11.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 729.59053 278.0
[M+Na]+ 751.57247 281.5
[M-H]- 727.57597 268.9
[M+NH4]+ 746.61707 277.6
[M+K]+ 767.54641 282.9
[M+H-H2O]+ 711.58051 265.3
[M+HCOO]- 773.58145 273.9
[M+CH3COO]- 787.59710 289.5
[M+Na-2H]- 749.55792 256.0
[M]+ 728.58270 269.8
[M]- 728.58380 269.8
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.