CID 52925113

Pe(p-20:0/19:1(9z))

Structural Information

Molecular Formula
C44H86NO7P
SMILES
CCCCCCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\CCCCCCCCC
InChI
InChI=1S/C44H86NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45)52-44(46)37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h20,23,36,39,43H,3-19,21-22,24-35,37-38,40-42,45H2,1-2H3,(H,47,48)/b23-20-,39-36-/t43-/m1/s1
InChIKey
XNZQOYAFZKVKCP-KVMTUJEASA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-icos-1-enoxy]propan-2-yl] (Z)-nonadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

771.6142 Da
Monoisotopic Mass

13.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 772.62148 288.7
[M+Na]+ 794.60342 290.8
[M-H]- 770.60692 275.8
[M+NH4]+ 789.64802 290.7
[M+K]+ 810.57736 293.7
[M+H-H2O]+ 754.61146 277.5
[M+HCOO]- 816.61240 289.6
[M+CH3COO]- 830.62805 295.4
[M+Na-2H]- 792.58887 265.5
[M]+ 771.61365 284.6
[M]- 771.61475 284.6
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.