PubChemLite - 3'f-5-br-ddttp (C9H13BrFN2O13P3)

Structural Information

Molecular Formula

SMILES

C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)Br)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)F

InChI

InChI=1S/C9H13BrFN2O13P3/c10-4-2-13(9(15)12-8(4)14)7-1-5(11)6(24-7)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h2,5-7H,1,3H2,(H,19,20)(H,21,22)(H,12,14,15)(H2,16,17,18)/t5-,6+,7+/m0/s1

InChIKey

UDICAUKVGFTYNF-RRKCRQDMSA-N

Compound name

[[(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3-fluorooxolan-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]+	548.88704	212.6
[M+Na]+	570.86898	217.7
[M-H]-	546.87248	209.5
[M+NH4]+	565.91358	212.0
[M+K]+	586.84292	212.5
[M+H-H2O]+	530.87702	203.6
[M+HCOO]-	592.87796	235.6
[M+CH3COO]-	606.89361	227.5
[M+Na-2H]-	568.85443	214.4
[M]+	547.87921	231.4
[M]-	547.88031	231.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

548.88704

212.6

[M+Na]+

570.86898

217.7

[M-H]-

546.87248

209.5

[M+NH4]+

565.91358

212.0

[M+K]+

586.84292

212.5

[M+H-H2O]+

530.87702

203.6

[M+HCOO]-

592.87796

235.6

[M+CH3COO]-

606.89361

227.5

[M+Na-2H]-

568.85443

214.4

[M]+

547.87921

231.4

[M]-

547.88031

231.4

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

3'f-5-br-ddttp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe