PubChemLite - 163706-58-9 (C16H22F3N5O4S2)

Structural Information

Molecular Formula

SMILES

CSCCNC1=C2C(=NC(=N1)SCCC(F)(F)F)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O

InChI

InChI=1S/C16H22F3N5O4S2/c1-29-5-3-20-12-9-13(23-15(22-12)30-4-2-16(17,18)19)24(7-21-9)14-11(27)10(26)8(6-25)28-14/h7-8,10-11,14,25-27H,2-6H2,1H3,(H,20,22,23)/t8-,10-,11-,14-/m1/s1

InChIKey

ZGVUPMJCZYBIDI-IDTAVKCVSA-N

Compound name

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(2-methylsulfanylethylamino)-2-(3,3,3-trifluoropropylsulfanyl)purin-9-yl]oxolane-3,4-diol

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]+	470.11382	197.1
[M+Na]+	492.09576	206.2
[M-H]-	468.09926	193.7
[M+NH4]+	487.14036	203.2
[M+K]+	508.06970	200.1
[M+H-H2O]+	452.10380	189.6
[M+HCOO]-	514.10474	198.1
[M+CH3COO]-	528.12039	225.9
[M+Na-2H]-	490.08121	193.9
[M]+	469.10599	200.7
[M]-	469.10709	200.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.11382

197.1

[M+Na]+

492.09576

206.2

[M-H]-

468.09926

193.7

[M+NH4]+

487.14036

203.2

[M+K]+

508.06970

200.1

[M+H-H2O]+

452.10380

189.6

[M+HCOO]-

514.10474

198.1

[M+CH3COO]-

528.12039

225.9

[M+Na-2H]-

490.08121

193.9

[M]+

469.10599

200.7

[M]-

469.10709

200.7

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

163706-58-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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