PubChemLite - 3'f-4-thio-ddttp (C10H16FN2O12P3S)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)NC1=S)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)F

InChI

InChI=1S/C10H16FN2O12P3S/c1-5-3-13(10(14)12-9(5)29)8-2-6(11)7(23-8)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h3,6-8H,2,4H2,1H3,(H,18,19)(H,20,21)(H,12,14,29)(H2,15,16,17)/t6-,7+,8+/m0/s1

InChIKey

DSPUZOQOIKKUMH-XLPZGREQSA-N

Compound name

[[(2R,3S,5R)-3-fluoro-5-(5-methyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

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]+	500.96938	189.4
[M+Na]+	522.95132	191.5
[M-H]-	498.95482	183.5
[M+NH4]+	517.99592	194.9
[M+K]+	538.92526	193.6
[M+H-H2O]+	482.95936	175.6
[M+HCOO]-	544.96030	221.0
[M+CH3COO]-	558.97595	224.1
[M+Na-2H]-	520.93677	190.8
[M]+	499.96155	192.1
[M]-	499.96265	192.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.96938

189.4

[M+Na]+

522.95132

191.5

[M-H]-

498.95482

183.5

[M+NH4]+

517.99592

194.9

[M+K]+

538.92526

193.6

[M+H-H2O]+

482.95936

175.6

[M+HCOO]-

544.96030

221.0

[M+CH3COO]-

558.97595

224.1

[M+Na-2H]-

520.93677

190.8

[M]+

499.96155

192.1

[M]-

499.96265

192.1

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

3'f-4-thio-ddttp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe