CID 53479978

Gpetn(22:6/22:1)

Structural Information

Molecular Formula
C49H84NO8P
SMILES
CCCCCCCC/C=C\CCCCCCCCCCCC(=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/C49H84NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50)58-49(52)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,23,25,29,31,35,37,47H,3-4,6,8-10,12,14-16,21-22,24,26-28,30,32-34,36,38-46,50H2,1-2H3,(H,53,54)/b7-5-,13-11-,19-17-,20-18-,25-23-,31-29-,37-35-/t47-/m1/s1
InChIKey
TZLIHOHUFVBVKM-ZFADNZIISA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxypropan-2-yl] (Z)-docos-13-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

845.59344 Da
Monoisotopic Mass

11.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 846.60072 295.1
[M+Na]+ 868.58266 300.0
[M-H]- 844.58616 287.5
[M+NH4]+ 863.62726 301.3
[M+K]+ 884.55660 302.5
[M+H-H2O]+ 828.59070 284.5
[M+HCOO]- 890.59164 296.7
[M+CH3COO]- 904.60729 303.7
[M+Na-2H]- 866.56811 273.4
[M]+ 845.59289 291.4
[M]- 845.59399 291.4
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.