CID 53479871

Gpetn(22:1/20:5)

Structural Information

Molecular Formula
C47H82NO8P
SMILES
CCCCCCCC/C=C\CCCCCCCCCCCC(=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/h6,8,12,14,17-20,26,28,32,34,45H,3-5,7,9-11,13,15-16,21-25,27,29-31,33,35-44,48H2,1-2H3,(H,51,52)/b8-6-,14-12-,19-17-,20-18-,28-26-,34-32-/t45-/m1/s1
InChIKey
RJHUMESPRUYBRB-XCRHSHLJSA-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-13-enoate
Related CIDs

2D Structure

compound 2d structure
3
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 291.5
[M+Na]+ 842.56702 296.3
[M+NH4]+ 837.61162 296.1
[M+K]+ 858.54096 297.5
[M-H]- 818.57052 283.2
[M+Na-2H]- 840.55247 290.9
[M]+ 819.57725 291.1
[M]- 819.57835 291.1
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.