PubChemLite - Pe-nme2(18:4(6z,9z,12z,15z)/14:1(9z)) (C39H68NO8P)

Structural Information

Molecular Formula

SMILES

CCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OCCN(C)C

InChI

InChI=1S/C39H68NO8P/c1-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40(3)4)48-39(42)32-30-28-26-24-21-16-14-12-10-8-6-2/h7,9,12-15,18-19,22-23,37H,5-6,8,10-11,16-17,20-21,24-36H2,1-4H3,(H,43,44)/b9-7-,14-12-,15-13-,19-18-,23-22-

InChIKey

PPAWBYOAJFUEKY-FWFSYJDWSA-N

Compound name

[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate

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]+	710.47554	275.0
[M+Na]+	732.45748	282.1
[M-H]-	708.46098	271.9
[M+NH4]+	727.50208	285.7
[M+K]+	748.43142	282.1
[M+H-H2O]+	692.46552	267.4
[M+HCOO]-	754.46646	278.6
[M+CH3COO]-	768.48211	282.5
[M+Na-2H]-	730.44293	257.2
[M]+	709.46771	273.1
[M]-	709.46881	273.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

710.47554

275.0

[M+Na]+

732.45748

282.1

[M-H]-

708.46098

271.9

[M+NH4]+

727.50208

285.7

[M+K]+

748.43142

282.1

[M+H-H2O]+

692.46552

267.4

[M+HCOO]-

754.46646

278.6

[M+CH3COO]-

768.48211

282.5

[M+Na-2H]-

730.44293

257.2

[M]+

709.46771

273.1

[M]-

709.46881

273.1

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

Pe-nme2(18:4(6z,9z,12z,15z)/14:1(9z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe