PubChemLite - Fr-48736 dihydrochloride (C20H23N7O6)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)C[C@@H](C(=O)N[C@H]2[C@H]([C@@H](O[C@@H]2C(=O)O)N3C=NC4=C(N=CN=C43)N)O)N

InChI

InChI=1S/C20H23N7O6/c1-32-10-4-2-9(3-5-10)6-11(21)18(29)26-12-14(28)19(33-15(12)20(30)31)27-8-25-13-16(22)23-7-24-17(13)27/h2-5,7-8,11-12,14-15,19,28H,6,21H2,1H3,(H,26,29)(H,30,31)(H2,22,23,24)/t11-,12-,14+,15-,19+/m0/s1

InChIKey

TXYMIIPGRTXESZ-JDZCFQESSA-N

Compound name

(2S,3S,4R,5R)-3-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-5-(6-aminopurin-9-yl)-4-hydroxyoxolane-2-carboxylic 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]+	458.17828	203.9
[M+Na]+	480.16022	210.6
[M+NH4]+	475.20482	204.9
[M+K]+	496.13416	214.7
[M-H]-	456.16372	205.9
[M+Na-2H]-	478.14567	204.8
[M]+	457.17045	204.5
[M]-	457.17155	204.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.17828

203.9

[M+Na]+

480.16022

210.6

[M+NH4]+

475.20482

204.9

[M+K]+

496.13416

214.7

[M-H]-

456.16372

205.9

[M+Na-2H]-

478.14567

204.8

[M]+

457.17045

204.5

[M]-

457.17155

204.5

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

Fr-48736 dihydrochloride

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe