PubChemLite - Cf1674 (C28H38N7O5P)

Structural Information

Molecular Formula

SMILES

C[C@@H](C(=O)OCCC(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/C28H38N7O5P/c1-18(2)13-14-38-27(36)19(3)34-41(37,40-23-7-5-4-6-8-23)39-16-20-9-12-22(15-20)35-17-30-24-25(31-21-10-11-21)32-28(29)33-26(24)35/h4-9,12,17-22H,10-11,13-16H2,1-3H3,(H,34,37)(H3,29,31,32,33)/t19-,20+,22-,41?/m0/s1

InChIKey

UXOMEZPDNCRKGI-HQJXHMSESA-N

Compound name

3-methylbutyl (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]+	584.27448	228.7
[M+Na]+	606.25642	230.2
[M-H]-	582.25992	236.0
[M+NH4]+	601.30102	225.3
[M+K]+	622.23036	225.8
[M+H-H2O]+	566.26446	217.2
[M+HCOO]-	628.26540	249.4
[M+CH3COO]-	642.28105	262.8
[M+Na-2H]-	604.24187	224.7
[M]+	583.26665	234.6
[M]-	583.26775	234.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

584.27448

228.7

[M+Na]+

606.25642

230.2

[M-H]-

582.25992

236.0

[M+NH4]+

601.30102

225.3

[M+K]+

622.23036

225.8

[M+H-H2O]+

566.26446

217.2

[M+HCOO]-

628.26540

249.4

[M+CH3COO]-

642.28105

262.8

[M+Na-2H]-

604.24187

224.7

[M]+

583.26665

234.6

[M]-

583.26775

234.6

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

Cf1674

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe