PubChemLite - 57454-44-1 (C17H16FN5O7S)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C(=O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O)S(=O)(=O)F

InChI

InChI=1S/C17H16FN5O7S/c18-31(27,28)9-3-1-8(2-4-9)17(26)29-5-10-12(24)13(25)16(30-10)23-7-22-11-14(19)20-6-21-15(11)23/h1-4,6-7,10,12-13,16,24-25H,5H2,(H2,19,20,21)/t10-,12-,13-,16-/m1/s1

InChIKey

AQZGKOBMIMVGMG-XNIJJKJLSA-N

Compound name

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 4-fluorosulfonylbenzoate

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]+	454.08272	198.0
[M+Na]+	476.06466	207.4
[M-H]-	452.06816	202.6
[M+NH4]+	471.10926	203.4
[M+K]+	492.03860	204.3
[M+H-H2O]+	436.07270	190.4
[M+HCOO]-	498.07364	207.4
[M+CH3COO]-	512.08929	224.4
[M+Na-2H]-	474.05011	197.3
[M]+	453.07489	202.6
[M]-	453.07599	202.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.08272

198.0

[M+Na]+

476.06466

207.4

[M-H]-

452.06816

202.6

[M+NH4]+

471.10926

203.4

[M+K]+

492.03860

204.3

[M+H-H2O]+

436.07270

190.4

[M+HCOO]-

498.07364

207.4

[M+CH3COO]-

512.08929

224.4

[M+Na-2H]-

474.05011

197.3

[M]+

453.07489

202.6

[M]-

453.07599

202.6

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

57454-44-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe