PubChemLite - Gs 8357 (C22H38N7O6P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H38N7O6P/c1-5-7-10-34-21(30)16(3)27-36(32,28-17(4)22(31)35-11-8-6-2)15-33-12-9-29-14-26-18-19(23)24-13-25-20(18)29/h13-14,16-17H,5-12,15H2,1-4H3,(H2,23,24,25)(H2,27,28,32)

InChIKey

CIWMMSZISAROPN-UHFFFAOYSA-N

Compound name

butyl 2-[[2-(6-aminopurin-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]+	528.26943	223.9
[M+Na]+	550.25137	224.0
[M-H]-	526.25487	221.3
[M+NH4]+	545.29597	225.9
[M+K]+	566.22531	224.0
[M+H-H2O]+	510.25941	210.9
[M+HCOO]-	572.26035	244.2
[M+CH3COO]-	586.27600	254.3
[M+Na-2H]-	548.23682	221.6
[M]+	527.26160	232.2
[M]-	527.26270	232.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

528.26943

223.9

[M+Na]+

550.25137

224.0

[M-H]-

526.25487

221.3

[M+NH4]+

545.29597

225.9

[M+K]+

566.22531

224.0

[M+H-H2O]+

510.25941

210.9

[M+HCOO]-

572.26035

244.2

[M+CH3COO]-

586.27600

254.3

[M+Na-2H]-

548.23682

221.6

[M]+

527.26160

232.2

[M]-

527.26270

232.2

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

Gs 8357

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe