CID 52924651

Pe(20:4(5z,8z,11z,14z)/19:1(9z))

Structural Information

Molecular Formula
C44H78NO8P
SMILES
CCCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OCCN
InChI
InChI=1S/C44H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45)53-44(47)37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19-20,22-24,28,30,42H,3-10,12,14-16,18,21,25-27,29,31-41,45H2,1-2H3,(H,48,49)/b13-11-,19-17-,22-20-,24-23-,30-28-/t42-/m1/s1
InChIKey
ZMYSNFNAXZUJEC-YKTMGWPJSA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

779.5465 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 780.55378 283.4
[M+Na]+ 802.53572 287.9
[M-H]- 778.53922 276.0
[M+NH4]+ 797.58032 289.0
[M+K]+ 818.50966 289.3
[M+H-H2O]+ 762.54376 273.1
[M+HCOO]- 824.54470 285.2
[M+CH3COO]- 838.56035 292.9
[M+Na-2H]- 800.52117 262.5
[M]+ 779.54595 279.4
[M]- 779.54705 279.4
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.