CID 52924708

Pe(21:0/20:1(11z))

Structural Information

Molecular Formula
C46H90NO8P
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C46H90NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47)55-46(49)39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h18,20,44H,3-17,19,21-43,47H2,1-2H3,(H,50,51)/b20-18-/t44-/m1/s1
InChIKey
NAJGTHHHPQKKRE-AFJNMVAXSA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] henicosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

815.6404 Da
Monoisotopic Mass

14.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 816.64768 297.7
[M+Na]+ 838.62962 299.4
[M-H]- 814.63312 286.2
[M+NH4]+ 833.67422 302.1
[M+K]+ 854.60356 303.6
[M+H-H2O]+ 798.63766 287.0
[M+HCOO]- 860.63860 295.3
[M+CH3COO]- 874.65425 302.7
[M+Na-2H]- 836.61507 274.0
[M]+ 815.63985 294.8
[M]- 815.64095 294.8
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.