PubChemLite - Pmpgpp (C9H14N5O11P3)

Structural Information

Molecular Formula

SMILES

C=C(CN1C=NC2=C1N=C(NC2=O)N)OCP(=O)(O)OP(=O)(O)OP(=O)(O)O

InChI

InChI=1S/C9H14N5O11P3/c1-5(2-14-3-11-6-7(14)12-9(10)13-8(6)15)23-4-26(16,17)24-28(21,22)25-27(18,19)20/h3H,1-2,4H2,(H,16,17)(H,21,22)(H2,18,19,20)(H3,10,12,13,15)

InChIKey

PDUNQJDBTBGDRG-UHFFFAOYSA-N

Compound name

3-(2-amino-6-oxo-1H-purin-9-yl)prop-1-en-2-yloxymethyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic 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]+	461.99754	191.5
[M+Na]+	483.97948	193.8
[M-H]-	459.98298	182.2
[M+NH4]+	479.02408	193.2
[M+K]+	499.95342	196.3
[M+H-H2O]+	443.98752	177.8
[M+HCOO]-	505.98846	215.5
[M+CH3COO]-	520.00411	221.8
[M+Na-2H]-	481.96493	180.5
[M]+	460.98971	193.6
[M]-	460.99081	193.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.99754

191.5

[M+Na]+

483.97948

193.8

[M-H]-

459.98298

182.2

[M+NH4]+

479.02408

193.2

[M+K]+

499.95342

196.3

[M+H-H2O]+

443.98752

177.8

[M+HCOO]-

505.98846

215.5

[M+CH3COO]-

520.00411

221.8

[M+Na-2H]-

481.96493

180.5

[M]+

460.98971

193.6

[M]-

460.99081

193.6

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

Pmpgpp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe