PubChemLite - Pe-nme2(20:5(5z,8z,11z,14z,17z)/22:0) (C49H88NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OCCN(C)C

InChI

InChI=1S/C49H88NO8P/c1-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-49(52)58-47(46-57-59(53,54)56-44-43-50(3)4)45-55-48(51)41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-2/h8,10,14,16,20,22,27,29,33,35,47H,5-7,9,11-13,15,17-19,21,23-26,28,30-32,34,36-46H2,1-4H3,(H,53,54)/b10-8-,16-14-,22-20-,29-27-,35-33-

InChIKey

HFRFEAALSIMRMX-YJARMUCDSA-N

Compound name

[1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] docosanoate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	850.63204	306.4
[M+Na]+	872.61398	311.7
[M-H]-	848.61748	299.5
[M+NH4]+	867.65858	317.0
[M+K]+	888.58792	315.9
[M+H-H2O]+	832.62202	297.9
[M+HCOO]-	894.62296	306.1
[M+CH3COO]-	908.63861	308.8
[M+Na-2H]-	870.59943	284.8
[M]+	849.62421	305.6
[M]-	849.62531	305.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

850.63204

306.4

[M+Na]+

872.61398

311.7

[M-H]-

848.61748

299.5

[M+NH4]+

867.65858

317.0

[M+K]+

888.58792

315.9

[M+H-H2O]+

832.62202

297.9

[M+HCOO]-

894.62296

306.1

[M+CH3COO]-

908.63861

308.8

[M+Na-2H]-

870.59943

284.8

[M]+

849.62421

305.6

[M]-

849.62531

305.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Pe-nme2(20:5(5z,8z,11z,14z,17z)/22:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe