PubChemLite - Gs 8361 (C25H43N8O6P)

Structural Information

Molecular Formula

SMILES

CCCCOC(=O)C(C)NP(=O)(COCCN1C=NC2=C(N=C(N=C21)N)NC3CC3)NC(C)C(=O)OCCCC

InChI

InChI=1S/C25H43N8O6P/c1-5-7-12-38-23(34)17(3)31-40(36,32-18(4)24(35)39-13-8-6-2)16-37-14-11-33-15-27-20-21(28-19-9-10-19)29-25(26)30-22(20)33/h15,17-19H,5-14,16H2,1-4H3,(H2,31,32,36)(H3,26,28,29,30)

InChIKey

NLRIYYKRLDGZNK-UHFFFAOYSA-N

Compound name

butyl 2-[[2-[2-amino-6-(cyclopropylamino)purin-9-yl]ethoxymethyl-[(1-butoxy-1-oxopropan-2-yl)amino]phosphoryl]amino]propanoate

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]+	583.31158	237.1
[M+Na]+	605.29352	237.8
[M-H]-	581.29702	238.0
[M+NH4]+	600.33812	232.7
[M+K]+	621.26746	233.6
[M+H-H2O]+	565.30156	225.5
[M+HCOO]-	627.30250	257.6
[M+CH3COO]-	641.31815	267.5
[M+Na-2H]-	603.27897	234.1
[M]+	582.30375	246.9
[M]-	582.30485	246.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

583.31158

237.1

[M+Na]+

605.29352

237.8

[M-H]-

581.29702

238.0

[M+NH4]+

600.33812

232.7

[M+K]+

621.26746

233.6

[M+H-H2O]+

565.30156

225.5

[M+HCOO]-

627.30250

257.6

[M+CH3COO]-

641.31815

267.5

[M+Na-2H]-

603.27897

234.1

[M]+

582.30375

246.9

[M]-

582.30485

246.9

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

Gs 8361

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe