CID 131820104

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

Structural Information

Molecular Formula
C40H70NO8P
SMILES
CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C40H70NO8P/c1-4-6-8-10-12-14-16-17-18-19-20-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41-3)36-46-39(42)32-30-28-26-24-22-15-13-11-9-7-5-2/h6,8,12,14,17-18,20-21,25,27,38,41H,4-5,7,9-11,13,15-16,19,22-24,26,28-37H2,1-3H3,(H,44,45)/b8-6-,14-12-,18-17-,21-20-,27-25-
InChIKey
KLYMZDPQLWRRNW-DGNUAAPGSA-N
Compound name
[1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
Related CIDs

2D Structure

compound 2d structure
2
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 276.2
[M+Na]+ 746.47312 281.5
[M-H]- 722.47662 270.7
[M+NH4]+ 741.51772 282.9
[M+K]+ 762.44706 281.5
[M+H-H2O]+ 706.48116 266.7
[M+HCOO]- 768.48210 280.1
[M+CH3COO]- 782.49775 282.6
[M+Na-2H]- 744.45857 256.7
[M]+ 723.48335 272.7
[M]- 723.48445 272.7
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.