PubChemLite - Cyclosal-f-ara-ddamp (C17H17FN5O5P)

Structural Information

Molecular Formula

SMILES

C1[C@H](O[C@H]([C@H]1F)N2C=NC3=C(N=CN=C32)N)COP4(=O)OCC5=CC=CC=C5O4

InChI

InChI=1S/C17H17FN5O5P/c18-12-5-11(7-26-29(24)25-6-10-3-1-2-4-13(10)28-29)27-17(12)23-9-22-14-15(19)20-8-21-16(14)23/h1-4,8-9,11-12,17H,5-7H2,(H2,19,20,21)/t11-,12-,17+,29?/m0/s1

InChIKey

RGTPCJQKGORYNJ-WAQBRWLLSA-N

Compound name

9-[(2R,3S,5S)-3-fluoro-5-[(2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]purin-6-amine

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]+	422.10240	192.6
[M+Na]+	444.08434	201.5
[M-H]-	420.08784	198.8
[M+NH4]+	439.12894	199.9
[M+K]+	460.05828	200.8
[M+H-H2O]+	404.09238	179.3
[M+HCOO]-	466.09332	210.3
[M+CH3COO]-	480.10897	201.5
[M+Na-2H]-	442.06979	190.7
[M]+	421.09457	194.6
[M]-	421.09567	194.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

422.10240

192.6

[M+Na]+

444.08434

201.5

[M-H]-

420.08784

198.8

[M+NH4]+

439.12894

199.9

[M+K]+

460.05828

200.8

[M+H-H2O]+

404.09238

179.3

[M+HCOO]-

466.09332

210.3

[M+CH3COO]-

480.10897

201.5

[M+Na-2H]-

442.06979

190.7

[M]+

421.09457

194.6

[M]-

421.09567

194.6

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

Cyclosal-f-ara-ddamp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe