PubChemLite - Pe-nme(20:5(5z,8z,11z,14z,17z)/22:5(4z,7z,10z,13z,16z)) (C48H76NO8P)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OCCNC

InChI

InChI=1S/C48H76NO8P/c1-4-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49-3)44-54-47(50)40-38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-5-2/h7,9,12-15,18-21,23,25-26,28-29,31-32,34-35,37,46,49H,4-6,8,10-11,16-17,22,24,27,30,33,36,38-45H2,1-3H3,(H,52,53)/b9-7-,14-12-,15-13-,20-18-,21-19-,25-23-,28-26-,31-29-,34-32-,37-35-

InChIKey

ZACBTJZYWSSZGH-RJONYFHFSA-N

Compound name

[1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate

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]+	826.53818	293.3
[M+Na]+	848.52012	300.3
[M-H]-	824.52362	289.0
[M+NH4]+	843.56472	301.6
[M+K]+	864.49406	301.3
[M+H-H2O]+	808.52816	283.4
[M+HCOO]-	870.52910	298.4
[M+CH3COO]-	884.54475	298.0
[M+Na-2H]-	846.50557	273.2
[M]+	825.53035	289.7
[M]-	825.53145	289.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

826.53818

293.3

[M+Na]+

848.52012

300.3

[M-H]-

824.52362

289.0

[M+NH4]+

843.56472

301.6

[M+K]+

864.49406

301.3

[M+H-H2O]+

808.52816

283.4

[M+HCOO]-

870.52910

298.4

[M+CH3COO]-

884.54475

298.0

[M+Na-2H]-

846.50557

273.2

[M]+

825.53035

289.7

[M]-

825.53145

289.7

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

Pe-nme(20:5(5z,8z,11z,14z,17z)/22:5(4z,7z,10z,13z,16z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe