PubChemLite - Vb-201 (C29H61NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OCCCCC(=O)O

InChI

InChI=1S/C29H60NO8P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-19-23-35-26-28(36-24-20-18-21-29(31)32)27-38-39(33,34)37-25-22-30(2,3)4/h28H,5-27H2,1-4H3,(H-,31,32,33,34)/p+1/t28-/m1/s1

InChIKey

JGGNOCUEWOGWPL-MUUNZHRXSA-O

Compound name

2-[[(2R)-2-(4-carboxybutoxy)-3-hexadecoxypropoxy]-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]+	583.42073	246.5
[M+Na]+	605.40267	247.9
[M-H]-	581.40617	241.4
[M+NH4]+	600.44727	250.5
[M+K]+	621.37661	245.7
[M+H-H2O]+	565.41071	231.1
[M+HCOO]-	627.41165	255.8
[M+CH3COO]-	641.42730	252.9
[M+Na-2H]-	603.38812	228.3
[M]+	582.41290	243.3
[M]-	582.41400	243.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

583.42073

246.5

[M+Na]+

605.40267

247.9

[M-H]-

581.40617

241.4

[M+NH4]+

600.44727

250.5

[M+K]+

621.37661

245.7

[M+H-H2O]+

565.41071

231.1

[M+HCOO]-

627.41165

255.8

[M+CH3COO]-

641.42730

252.9

[M+Na-2H]-

603.38812

228.3

[M]+

582.41290

243.3

[M]-

582.41400

243.3

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

Vb-201

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe