PubChemLite - Cf1645 (C27H36N7O5P)

Structural Information

Molecular Formula

SMILES

C[C@@H](C(=O)OC(C)(C)C)NP(=O)(OC[C@H]1C[C@H](C=C1)N2C=NC3=C(N=C(N=C32)N)NC4CC4)OC5=CC=CC=C5

InChI

InChI=1S/C27H36N7O5P/c1-17(25(35)38-27(2,3)4)33-40(36,39-21-8-6-5-7-9-21)37-15-18-10-13-20(14-18)34-16-29-22-23(30-19-11-12-19)31-26(28)32-24(22)34/h5-10,13,16-20H,11-12,14-15H2,1-4H3,(H,33,36)(H3,28,30,31,32)/t17-,18+,20-,40?/m0/s1

InChIKey

OQSNJBSJVFZBDZ-CYBJHRKCSA-N

Compound name

tert-butyl (2S)-2-[[[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methoxy-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]+	570.25878	227.7
[M+Na]+	592.24072	230.3
[M-H]-	568.24422	235.4
[M+NH4]+	587.28532	225.2
[M+K]+	608.21466	226.2
[M+H-H2O]+	552.24876	217.0
[M+HCOO]-	614.24970	248.0
[M+CH3COO]-	628.26535	259.3
[M+Na-2H]-	590.22617	226.5
[M]+	569.25095	233.2
[M]-	569.25205	233.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

570.25878

227.7

[M+Na]+

592.24072

230.3

[M-H]-

568.24422

235.4

[M+NH4]+

587.28532

225.2

[M+K]+

608.21466

226.2

[M+H-H2O]+

552.24876

217.0

[M+HCOO]-

614.24970

248.0

[M+CH3COO]-

628.26535

259.3

[M+Na-2H]-

590.22617

226.5

[M]+

569.25095

233.2

[M]-

569.25205

233.2

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

Cf1645

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe