PubChemLite - Pc(6:2/14:2) (C28H49NO8P)

Structural Information

Molecular Formula

SMILES

C[N+](C)(C)CCOP(=O)(O)OC[C@@H](COC(=O)C/C=C/C=C)OC(=O)CCCCCCCCC/C=C/C=C

InChI

InChI=1S/C28H48NO8P/c1-6-8-10-11-12-13-14-15-16-17-19-21-28(31)37-26(24-34-27(30)20-18-9-7-2)25-36-38(32,33)35-23-22-29(3,4)5/h6-10,18,26H,1-2,11-17,19-25H2,3-5H3/p+1/b10-8+,18-9+/t26-/m1/s1

InChIKey

PCVXFMVFELOBDV-OJWHMCDOSA-O

Compound name

2-[[(2R)-3-[(3E)-hexa-3,5-dienoyl]oxy-2-[(11E)-tetradeca-11,13-dienoyl]oxypropoxy]-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]+	559.32688	232.8
[M+Na]+	581.30882	239.0
[M-H]-	557.31232	234.1
[M+NH4]+	576.35342	242.4
[M+K]+	597.28276	234.6
[M+H-H2O]+	541.31686	219.7
[M+HCOO]-	603.31780	245.9
[M+CH3COO]-	617.33345	245.7
[M+Na-2H]-	579.29427	219.1
[M]+	558.31905	230.3
[M]-	558.32015	230.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

559.32688

232.8

[M+Na]+

581.30882

239.0

[M-H]-

557.31232

234.1

[M+NH4]+

576.35342

242.4

[M+K]+

597.28276

234.6

[M+H-H2O]+

541.31686

219.7

[M+HCOO]-

603.31780

245.9

[M+CH3COO]-

617.33345

245.7

[M+Na-2H]-

579.29427

219.1

[M]+

558.31905

230.3

[M]-

558.32015

230.3

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

Pc(6:2/14:2)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe