PubChemLite - Tert-butyl 2-[2-(benzyloxycarbonylamino)-6-(2-nitrophenoxy)purin-9-yl]acetate (C25H24N6O7)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)CN1C=NC2=C1N=C(N=C2OC3=CC=CC=C3[N+](=O)[O-])NC(=O)OCC4=CC=CC=C4

InChI

InChI=1S/C25H24N6O7/c1-25(2,3)38-19(32)13-30-15-26-20-21(30)27-23(29-24(33)36-14-16-9-5-4-6-10-16)28-22(20)37-18-12-8-7-11-17(18)31(34)35/h4-12,15H,13-14H2,1-3H3,(H,27,28,29,33)

InChIKey

JKHJAHWUNAZNOJ-UHFFFAOYSA-N

Compound name

tert-butyl 2-[6-(2-nitrophenoxy)-2-(phenylmethoxycarbonylamino)purin-9-yl]acetate

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]+	521.17793	218.5
[M+Na]+	543.15987	221.8
[M-H]-	519.16337	225.1
[M+NH4]+	538.20447	219.4
[M+K]+	559.13381	214.8
[M+H-H2O]+	503.16791	210.3
[M+HCOO]-	565.16885	235.7
[M+CH3COO]-	579.18450	237.6
[M+Na-2H]-	541.14532	226.2
[M]+	520.17010	223.1
[M]-	520.17120	223.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.17793

218.5

[M+Na]+

543.15987

221.8

[M-H]-

519.16337

225.1

[M+NH4]+

538.20447

219.4

[M+K]+

559.13381

214.8

[M+H-H2O]+

503.16791

210.3

[M+HCOO]-

565.16885

235.7

[M+CH3COO]-

579.18450

237.6

[M+Na-2H]-

541.14532

226.2

[M]+

520.17010

223.1

[M]-

520.17120

223.1

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

Tert-butyl 2-[2-(benzyloxycarbonylamino)-6-(2-nitrophenoxy)purin-9-yl]acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe