PubChemLite - Pc(6:2/6:2) (C20H33NO8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H32NO8P/c1-6-8-10-12-19(22)26-16-18(29-20(23)13-11-9-7-2)17-28-30(24,25)27-15-14-21(3,4)5/h6-13,18H,14-17H2,1-5H3/p+1/b8-6+,9-7+,12-10+,13-11+/t18-/m1/s1

InChIKey

VTXPJSLVGYHUPM-VLAOGXOLSA-O

Compound name

2-[[(2R)-2,3-bis[[(2E,4E)-hexa-2,4-dienoyl]oxy]propoxy]-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]+	447.20165	204.8
[M+Na]+	469.18359	212.7
[M-H]-	445.18709	209.4
[M+NH4]+	464.22819	214.9
[M+K]+	485.15753	204.9
[M+H-H2O]+	429.19163	192.8
[M+HCOO]-	491.19257	221.5
[M+CH3COO]-	505.20822	221.2
[M+Na-2H]-	467.16904	194.8
[M]+	446.19382	202.6
[M]-	446.19492	202.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.20165

204.8

[M+Na]+

469.18359

212.7

[M-H]-

445.18709

209.4

[M+NH4]+

464.22819

214.9

[M+K]+

485.15753

204.9

[M+H-H2O]+

429.19163

192.8

[M+HCOO]-

491.19257

221.5

[M+CH3COO]-

505.20822

221.2

[M+Na-2H]-

467.16904

194.8

[M]+

446.19382

202.6

[M]-

446.19492

202.6

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

Pc(6:2/6:2)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe