PubChemLite - Cf1661 (C26H34N7O5P)

Structural Information

Molecular Formula

SMILES

C[C@@H](C(=O)OC(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/C26H34N7O5P/c1-16(2)37-25(34)17(3)32-39(35,38-21-7-5-4-6-8-21)36-14-18-9-12-20(13-18)33-15-28-22-23(29-19-10-11-19)30-26(27)31-24(22)33/h4-9,12,15-20H,10-11,13-14H2,1-3H3,(H,32,35)(H3,27,29,30,31)/t17-,18+,20-,39?/m0/s1

InChIKey

ASFHVLLZAUHMHQ-HIXTZNJNSA-N

Compound name

propan-2-yl (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]+	556.24318	221.3
[M+Na]+	578.22512	223.8
[M-H]-	554.22862	229.0
[M+NH4]+	573.26972	219.1
[M+K]+	594.19906	219.6
[M+H-H2O]+	538.23316	210.1
[M+HCOO]-	600.23410	242.7
[M+CH3COO]-	614.24975	257.6
[M+Na-2H]-	576.21057	218.1
[M]+	555.23535	226.7
[M]-	555.23645	226.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

556.24318

221.3

[M+Na]+

578.22512

223.8

[M-H]-

554.22862

229.0

[M+NH4]+

573.26972

219.1

[M+K]+

594.19906

219.6

[M+H-H2O]+

538.23316

210.1

[M+HCOO]-

600.23410

242.7

[M+CH3COO]-

614.24975

257.6

[M+Na-2H]-

576.21057

218.1

[M]+

555.23535

226.7

[M]-

555.23645

226.7

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

Cf1661

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe