PubChemLite - Op-cdv (C19H36N3O7P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCOCCCOP(=O)(CO[C@@H](CN1C=CC(=NC1=O)N)CO)O

InChI

InChI=1S/C19H36N3O7P/c1-2-3-4-5-6-7-11-27-12-8-13-29-30(25,26)16-28-17(15-23)14-22-10-9-18(20)21-19(22)24/h9-10,17,23H,2-8,11-16H2,1H3,(H,25,26)(H2,20,21,24)/t17-/m0/s1

InChIKey

VXRFVNMYULYUQQ-KRWDZBQOSA-N

Compound name

[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-octoxypropoxy)phosphinic acid

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]+	450.23638	208.8
[M+Na]+	472.21832	210.4
[M-H]-	448.22182	203.9
[M+NH4]+	467.26292	213.4
[M+K]+	488.19226	208.3
[M+H-H2O]+	432.22636	196.7
[M+HCOO]-	494.22730	228.8
[M+CH3COO]-	508.24295	229.9
[M+Na-2H]-	470.20377	206.1
[M]+	449.22855	216.8
[M]-	449.22965	216.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.23638

208.8

[M+Na]+

472.21832

210.4

[M-H]-

448.22182

203.9

[M+NH4]+

467.26292

213.4

[M+K]+

488.19226

208.3

[M+H-H2O]+

432.22636

196.7

[M+HCOO]-

494.22730

228.8

[M+CH3COO]-

508.24295

229.9

[M+Na-2H]-

470.20377

206.1

[M]+

449.22855

216.8

[M]-

449.22965

216.8

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

Op-cdv

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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