CID 52924171

Pe(15:0/20:5(5z,8z,11z,14z,17z))

Structural Information

Molecular Formula
C40H70NO8P
SMILES
CCCCCCCCCCCCCCC(=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/C40H70NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41)36-46-39(42)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,25,27,38H,3-4,6,8-10,12,14-16,19,22-24,26,28-37,41H2,1-2H3,(H,44,45)/b7-5-,13-11-,18-17-,21-20-,27-25-/t38-/m1/s1
InChIKey
RAJRALIPDBBWPS-ISMOQHFASA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

723.4839 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 724.49118 270.7
[M+Na]+ 746.47312 275.9
[M-H]- 722.47662 264.9
[M+NH4]+ 741.51772 276.5
[M+K]+ 762.44706 275.7
[M+H-H2O]+ 706.48116 260.9
[M+HCOO]- 768.48210 274.1
[M+CH3COO]- 782.49775 282.2
[M+Na-2H]- 744.45857 251.4
[M]+ 723.48335 266.4
[M]- 723.48445 266.4
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.