CID 53480001

Gpetn(24:0/20:4n6)

Structural Information

Molecular Formula
C49H90NO8P
SMILES
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C49H90NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-27-29-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50)58-49(52)42-40-38-36-34-32-30-28-25-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,28,30,34,36,47H,3-11,13,15-17,19,21-27,29,31-33,35,37-46,50H2,1-2H3,(H,53,54)/b14-12-,20-18-,30-28-,36-34-/t47-/m1/s1
InChIKey
GESKNGDAHOOUNS-UDJXVDAQSA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] tetracosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

851.6404 Da
Monoisotopic Mass

13.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 852.64768 300.6
[M+Na]+ 874.62962 303.6
[M-H]- 850.63312 290.4
[M+NH4]+ 869.67422 305.8
[M+K]+ 890.60356 307.6
[M+H-H2O]+ 834.63766 289.8
[M+HCOO]- 896.63860 299.6
[M+CH3COO]- 910.65425 307.1
[M+Na-2H]- 872.61507 277.3
[M]+ 851.63985 297.4
[M]- 851.64095 297.4
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.