PubChemLite - Cf-1001 (C20H23N6O6P)

Structural Information

Molecular Formula

SMILES

C[C@@H](C(=O)OC)NP(=O)(OC[C@@H]1C=C[C@@H](O1)N2C=NC3=C(N=CN=C32)N)OC4=CC=CC=C4

InChI

InChI=1S/C20H23N6O6P/c1-13(20(27)29-2)25-33(28,32-14-6-4-3-5-7-14)30-10-15-8-9-16(31-15)26-12-24-17-18(21)22-11-23-19(17)26/h3-9,11-13,15-16H,10H2,1-2H3,(H,25,28)(H2,21,22,23)/t13-,15-,16+,33?/m0/s1

InChIKey

ZBSURXIIEJERBJ-KMUZCZNQSA-N

Compound name

methyl (2S)-2-[[[(2S,5R)-5-(6-aminopurin-9-yl)-2,5-dihydrofuran-2-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]+	475.14894	202.9
[M+Na]+	497.13088	206.7
[M-H]-	473.13438	208.8
[M+NH4]+	492.17548	206.9
[M+K]+	513.10482	206.8
[M+H-H2O]+	457.13892	190.0
[M+HCOO]-	519.13986	225.2
[M+CH3COO]-	533.15551	237.4
[M+Na-2H]-	495.11633	202.7
[M]+	474.14111	208.0
[M]-	474.14221	208.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.14894

202.9

[M+Na]+

497.13088

206.7

[M-H]-

473.13438

208.8

[M+NH4]+

492.17548

206.9

[M+K]+

513.10482

206.8

[M+H-H2O]+

457.13892

190.0

[M+HCOO]-

519.13986

225.2

[M+CH3COO]-

533.15551

237.4

[M+Na-2H]-

495.11633

202.7

[M]+

474.14111

208.0

[M]-

474.14221

208.0

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

Cf-1001

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe