CID 70699074

Pe-cer(d16:2(4e,6e)/22:0(2oh))

Structural Information

Molecular Formula
C40H79N2O7P
SMILES
CCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)(O)OCCN)[C@@H](/C=C/C=C/CCCCCCCCC)O)O
InChI
InChI=1S/C40H79N2O7P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-33-39(44)40(45)42-37(36-49-50(46,47)48-35-34-41)38(43)32-30-28-26-24-22-14-12-10-8-6-4-2/h26,28,30,32,37-39,43-44H,3-25,27,29,31,33-36,41H2,1-2H3,(H,42,45)(H,46,47)/b28-26+,32-30+/t37-,38+,39?/m0/s1
InChIKey
XEESMBIFHFLYQY-QOBOPKAESA-N
Compound name
2-aminoethyl [(2S,3R,4E,6E)-3-hydroxy-2-(2-hydroxydocosanoylamino)hexadeca-4,6-dienyl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

730.5625 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 731.56978 274.1
[M+Na]+ 753.55172 276.7
[M-H]- 729.55522 266.9
[M+NH4]+ 748.59632 273.6
[M+K]+ 769.52566 278.1
[M+H-H2O]+ 713.55976 261.0
[M+HCOO]- 775.56070 266.2
[M+CH3COO]- 789.57635 287.1
[M+Na-2H]- 751.53717 252.2
[M]+ 730.56195 265.3
[M]- 730.56305 265.3
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.