CID 52924850

Pe(22:6(4z,7z,10z,13z,16z,19z)/19:1(9z))

Structural Information

Molecular Formula
C46H78NO8P
SMILES
CCCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OCCN
InChI
InChI=1S/C46H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47)55-46(49)39-37-35-33-31-29-27-24-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19-20,22-24,26,28,32,34,44H,3-4,6,8-10,12,14-16,18,21,25,27,29-31,33,35-43,47H2,1-2H3,(H,50,51)/b7-5-,13-11-,19-17-,23-22-,24-20-,28-26-,34-32-/t44-/m1/s1
InChIKey
RGVHPEHHUZEEBO-YHBKPQCSSA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

803.5465 Da
Monoisotopic Mass

10.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 804.55378 286.1
[M+Na]+ 826.53572 291.4
[M-H]- 802.53922 279.6
[M+NH4]+ 821.58032 292.4
[M+K]+ 842.50966 292.7
[M+H-H2O]+ 786.54376 275.7
[M+HCOO]- 848.54470 288.8
[M+CH3COO]- 862.56035 295.8
[M+Na-2H]- 824.52117 265.4
[M]+ 803.54595 281.9
[M]- 803.54705 281.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.