PubChemLite - Pe-nme2(24:1(15z)/24:0) (C55H108NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCCN(C)C

InChI

InChI=1S/C55H108NO8P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-54(57)61-51-53(52-63-65(59,60)62-50-49-56(3)4)64-55(58)48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19,21,53H,5-18,20,22-52H2,1-4H3,(H,59,60)/b21-19-

InChIKey

XDCQBNTYFIRRTG-VZCXRCSSSA-N

Compound name

[1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-[(Z)-tetracos-15-enoyl]oxypropan-2-yl] tetracosanoate

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]+	942.78853	331.8
[M+Na]+	964.77047	333.7
[M-H]-	940.77397	319.4
[M+NH4]+	959.81507	341.1
[M+K]+	980.74441	342.3
[M+H-H2O]+	924.77851	322.6
[M+HCOO]-	986.77945	326.0
[M+CH3COO]-	1000.7951	328.0
[M+Na-2H]-	962.75592	306.1
[M]+	941.78070	332.8
[M]-	941.78180	332.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

942.78853

331.8

[M+Na]+

964.77047

333.7

[M-H]-

940.77397

319.4

[M+NH4]+

959.81507

341.1

[M+K]+

980.74441

342.3

[M+H-H2O]+

924.77851

322.6

[M+HCOO]-

986.77945

326.0

[M+CH3COO]-

1000.7951

328.0

[M+Na-2H]-

962.75592

306.1

[M]+

941.78070

332.8

[M]-

941.78180

332.8

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

Pe-nme2(24:1(15z)/24:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe