PubChemLite - Gs 17432 (C23H32N7O5P)

Structural Information

Molecular Formula

SMILES

CC(C)OC(=O)C(C)NP(=O)(COCCN1C=NC2=C(N=C(N=C21)N)NC3CC3)OC4=CC=CC=C4

InChI

InChI=1S/C23H32N7O5P/c1-15(2)34-22(31)16(3)29-36(32,35-18-7-5-4-6-8-18)14-33-12-11-30-13-25-19-20(26-17-9-10-17)27-23(24)28-21(19)30/h4-8,13,15-17H,9-12,14H2,1-3H3,(H,29,32)(H3,24,26,27,28)

InChIKey

FXYFKOUCXOUPBQ-UHFFFAOYSA-N

Compound name

propan-2-yl 2-[[2-[2-amino-6-(cyclopropylamino)purin-9-yl]ethoxymethyl-phenoxyphosphoryl]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]+	518.22758	220.7
[M+Na]+	540.20952	224.3
[M-H]-	516.21302	225.0
[M+NH4]+	535.25412	218.5
[M+K]+	556.18346	219.6
[M+H-H2O]+	500.21756	208.6
[M+HCOO]-	562.21850	242.6
[M+CH3COO]-	576.23415	251.9
[M+Na-2H]-	538.19497	219.9
[M]+	517.21975	227.8
[M]-	517.22085	227.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

518.22758

220.7

[M+Na]+

540.20952

224.3

[M-H]-

516.21302

225.0

[M+NH4]+

535.25412

218.5

[M+K]+

556.18346

219.6

[M+H-H2O]+

500.21756

208.6

[M+HCOO]-

562.21850

242.6

[M+CH3COO]-

576.23415

251.9

[M+Na-2H]-

538.19497

219.9

[M]+

517.21975

227.8

[M]-

517.22085

227.8

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

Gs 17432

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe