CID 70699026

Pe-cer(d15:2(4e,6e)/18:0)

Structural Information

Molecular Formula
C35H69N2O6P
SMILES
CCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCCN)[C@@H](/C=C/C=C/CCCCCCCC)O
InChI
InChI=1S/C35H69N2O6P/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-35(39)37-33(32-43-44(40,41)42-31-30-36)34(38)28-26-24-22-20-14-12-10-8-6-4-2/h22,24,26,28,33-34,38H,3-21,23,25,27,29-32,36H2,1-2H3,(H,37,39)(H,40,41)/b24-22+,28-26+/t33-,34+/m0/s1
InChIKey
FZXIMTBXGSCHOL-YKENKANRSA-N
Compound name
2-aminoethyl [(2S,3R,4E,6E)-3-hydroxy-2-(octadecanoylamino)pentadeca-4,6-dienyl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

644.4893 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 645.49658 259.0
[M+Na]+ 667.47852 263.5
[M-H]- 643.48202 252.1
[M+NH4]+ 662.52312 258.6
[M+K]+ 683.45246 262.4
[M+H-H2O]+ 627.48656 246.8
[M+HCOO]- 689.48750 257.2
[M+CH3COO]- 703.50315 273.1
[M+Na-2H]- 665.46397 239.3
[M]+ 644.48875 250.4
[M]- 644.48985 250.4
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.