PubChemLite - Pkoda-pc (C36H67NO10P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC(=O)/C=C/C=O

InChI

InChI=1S/C36H66NO10P/c1-5-6-7-8-9-10-11-12-13-14-15-18-21-26-35(40)44-31-34(32-46-48(42,43)45-30-28-37(2,3)4)47-36(41)27-22-19-16-17-20-24-33(39)25-23-29-38/h23,25,29,34H,5-22,24,26-28,30-32H2,1-4H3/p+1/b25-23+/t34-/m1/s1

InChIKey

ZGVGHCFHASBLEZ-NUMNUDHMSA-O

Compound name

2-[[(2R)-2-[(E)-9,12-dioxododec-10-enoyl]oxy-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

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]+	705.45754	268.1
[M+Na]+	727.43948	271.6
[M-H]-	703.44298	268.3
[M+NH4]+	722.48408	280.2
[M+K]+	743.41342	271.4
[M+H-H2O]+	687.44752	254.8
[M+HCOO]-	749.44846	274.3
[M+CH3COO]-	763.46411	273.5
[M+Na-2H]-	725.42493	250.3
[M]+	704.44971	267.4
[M]-	704.45081	267.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

705.45754

268.1

[M+Na]+

727.43948

271.6

[M-H]-

703.44298

268.3

[M+NH4]+

722.48408

280.2

[M+K]+

743.41342

271.4

[M+H-H2O]+

687.44752

254.8

[M+HCOO]-

749.44846

274.3

[M+CH3COO]-

763.46411

273.5

[M+Na-2H]-

725.42493

250.3

[M]+

704.44971

267.4

[M]-

704.45081

267.4

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

Pkoda-pc

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe