CID 53479888

Gpetn(22:2/22:1)

Structural Information

Molecular Formula
C49H92NO8P
SMILES
CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(O)OCCN
InChI
InChI=1S/C49H92NO8P/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/h11,13,17-20,47H,3-10,12,14-16,21-46,50H2,1-2H3,(H,53,54)/b13-11-,19-17-,20-18-/t47-/m1/s1
InChIKey
PWEAUUJMACKVSV-WPRYWHHISA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxypropan-2-yl] (Z)-docos-13-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

853.65607 Da
Monoisotopic Mass

14.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 854.66335 302.6
[M+Na]+ 876.64529 305.0
[M-H]- 852.64879 291.6
[M+NH4]+ 871.68989 307.5
[M+K]+ 892.61923 309.4
[M+H-H2O]+ 836.65333 291.7
[M+HCOO]- 898.65427 300.8
[M+CH3COO]- 912.66992 308.2
[M+Na-2H]- 874.63074 278.8
[M]+ 853.65552 299.6
[M]- 853.65662 299.6
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.