PubChemLite - Msx-3 (C21H23N4O7P)

Structural Information

Molecular Formula

SMILES

CN1C(=NC2=C1C(=O)N(C(=O)N2CCCOP(=O)(O)O)CC#C)/C=C/C3=CC(=CC=C3)OC

InChI

InChI=1S/C21H23N4O7P/c1-4-11-25-20(26)18-19(24(21(25)27)12-6-13-32-33(28,29)30)22-17(23(18)2)10-9-15-7-5-8-16(14-15)31-3/h1,5,7-10,14H,6,11-13H2,2-3H3,(H2,28,29,30)/b10-9+

InChIKey

DUCGTTGSVYZHJS-MDZDMXLPSA-N

Compound name

3-[8-[(E)-2-(3-methoxyphenyl)ethenyl]-7-methyl-2,6-dioxo-1-prop-2-ynylpurin-3-yl]propyl dihydrogen phosphate

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]+	475.13771	205.2
[M+Na]+	497.11965	215.1
[M-H]-	473.12315	202.1
[M+NH4]+	492.16425	208.2
[M+K]+	513.09359	209.4
[M+H-H2O]+	457.12769	186.8
[M+HCOO]-	519.12863	218.9
[M+CH3COO]-	533.14428	234.8
[M+Na-2H]-	495.10510	201.9
[M]+	474.12988	206.9
[M]-	474.13098	206.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.13771

205.2

[M+Na]+

497.11965

215.1

[M-H]-

473.12315

202.1

[M+NH4]+

492.16425

208.2

[M+K]+

513.09359

209.4

[M+H-H2O]+

457.12769

186.8

[M+HCOO]-

519.12863

218.9

[M+CH3COO]-

533.14428

234.8

[M+Na-2H]-

495.10510

201.9

[M]+

474.12988

206.9

[M]-

474.13098

206.9

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

Msx-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe