CID 52924765

Pe(22:1(11z)/20:5(5z,8z,11z,14z,17z))

Structural Information

Molecular Formula
C47H82NO8P
SMILES
CCCCCCCCCC/C=C\CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C47H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-46(49)53-43-45(44-55-57(51,52)54-42-41-48)56-47(50)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20-22,26,28,32,34,45H,3-5,7,9-11,13,15-17,19,23-25,27,29-31,33,35-44,48H2,1-2H3,(H,51,52)/b8-6-,14-12-,20-18-,22-21-,28-26-,34-32-/t45-/m1/s1
InChIKey
KVQBPJOHEFZCSQ-PCCNBRQTSA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (Z)-docos-11-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

819.5778 Da
Monoisotopic Mass

11.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 820.58508 290.8
[M+Na]+ 842.56702 295.4
[M-H]- 818.57052 283.1
[M+NH4]+ 837.61162 296.7
[M+K]+ 858.54096 297.6
[M+H-H2O]+ 802.57506 280.3
[M+HCOO]- 864.57600 292.3
[M+CH3COO]- 878.59165 299.6
[M+Na-2H]- 840.55247 269.3
[M]+ 819.57725 287.0
[M]- 819.57835 287.0
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.